1-(thiophen-2-ylmethyl)pyrrole (CED0229035)

Record Information
Version1.0
Creation Date2026-08-26 00:07:22 UTC
Update Date2026-08-26 00:07:22 UTC
SynCED IDCED0229035
Secondary Accession Numbers
  • CHEM272638
Identification
Common Name1-(thiophen-2-ylmethyl)pyrrole
ClassSmall Molecule
Description
1-(thiophen-2-ylmethyl)pyrrole belongs to the substituted pyrroles, a subclass of pyrroles within the organic compounds. It is classified as an organoheterocyclic compound with the formula C9H9NS. This compound has an average molecular weight of 163.24 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9NS
Average Molecular Mass163.240 g/mol
Monoisotopic Mass163.046 g/mol
CAS Registry Number59303-11-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H9NS/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
InChI KeyDRZFDGBYLWYHMU-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
385.0 Log mg/kg [220:680]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.283 Low confidence
Statistical Significance
0.023
Supporting Reference Compounds
128
E-value
178.898
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.275 Low confidence
Statistical Significance
0.0491
Supporting Reference Compounds
174
E-value
382.318
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.289 Low confidence
Statistical Significance
0.5137
Supporting Reference Compounds
1130
E-value
3998.8
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.289 Low confidence
Statistical Significance
0.163
Supporting Reference Compounds
343
E-value
1268.71
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.277 Low confidence
Statistical Significance
0.4533
Supporting Reference Compounds
742
E-value
3529.29
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.289 Low confidence
Statistical Significance
0.2574
Supporting Reference Compounds
472
E-value
2003.99
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.289 Low confidence
Statistical Significance
0.2176
Supporting Reference Compounds
407
E-value
1694.39
Tyrosine-protein phosphatase non-receptor type 7 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 7P35236HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.289 Low confidence
Statistical Significance
0.0861
Supporting Reference Compounds
130
E-value
670.126
Retinol-binding protein 1 structureClick to view 3D structureRetinol-binding protein 1P09455HumansPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.228 Low confidence
Statistical Significance
4.70e-04
Supporting Reference Compounds
1
E-value
3.65891
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.243 Low confidence
Statistical Significance
0.6428
Supporting Reference Compounds
793
E-value
5004.15
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.289 Low confidence
Statistical Significance
0.4416
Supporting Reference Compounds
507
E-value
3437.82
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.289 Low confidence
Statistical Significance
0.5531
Supporting Reference Compounds
823
E-value
4305.76
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.289 Low confidence
Statistical Significance
0.1226
Supporting Reference Compounds
157
E-value
954.12
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.289 Low confidence
Statistical Significance
0.4814
Supporting Reference Compounds
593
E-value
3747.35
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.289 Low confidence
Statistical Significance
0.2367
Supporting Reference Compounds
242
E-value
1842.61
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.289 Low confidence
Statistical Significance
0.1665
Supporting Reference Compounds
165
E-value
1296.58
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.289 Low confidence
Statistical Significance
0.445
Supporting Reference Compounds
451
E-value
3464.68
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.296 Low confidence
Statistical Significance
0.2482
Supporting Reference Compounds
166
E-value
1932.53
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.277 Low confidence
Statistical Significance
0.6835
Supporting Reference Compounds
906
E-value
5321.15
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.289 Low confidence
Statistical Significance
0.5384
Supporting Reference Compounds
506
E-value
4191.56
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.267 Low confidence
Statistical Significance
0.369
Supporting Reference Compounds
296
E-value
2872.56
Click to view 3D structureChaperone protein dnaKC3TRK2Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.213 Low confidence
Statistical Significance
0.0177
Supporting Reference Compounds
1
E-value
138.105
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.289 Low confidence
Statistical Significance
0.7084
Supporting Reference Compounds
955
E-value
5514.99
Cytochrome P450 11B1, mitochondrial structureClick to view 3D structureCytochrome P450 11B1, mitochondrialP15538HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.243 Low confidence
Statistical Significance
0.0748
Supporting Reference Compounds
66
E-value
582.001
Cytochrome P450 11B2, mitochondrial structureClick to view 3D structureCytochrome P450 11B2, mitochondrialP19099HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.243 Low confidence
Statistical Significance
0.0708
Supporting Reference Compounds
62
E-value
551.406
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available