(e)-2,3-bis(2,4,5-trimethylthiophen-3-yl)but-2-enedinitrile (CED0145605)

Record Information
Version1.0
Creation Date2026-08-19 23:56:20 UTC
Update Date2026-08-19 23:56:20 UTC
Accession NumberCHEM195474
Identification
Common Name(e)-2,3-bis(2,4,5-trimethylthiophen-3-yl)but-2-enedinitrile
ClassSmall Molecule
Description
(e)-2,3-bis(2,4,5-trimethylthiophen-3-yl)but-2-enedinitrile belongs to the heteroaromatic compounds, a class of organoheterocyclic compounds within the organic compounds. It has the chemical formula C18H18N2S2 and an average molecular weight of 326.50 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H18N2S2
Average Molecular Mass326.500 g/mol
Monoisotopic Mass326.091 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C18H18N2S2/c1-9-11(3)21-13(5)17(9)15(7-19)16(8-20)18-10(2)12(4)22-14(18)6/h1-6H3/b16-15+
InChI KeyAYNDKKQQUZPETC-FOCLMDBBSA-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
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
591.0Log mg/kg[330:1100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Aryl-hydrocarbon-interacting protein-like 1 structureClick to view 3D structureAryl-hydrocarbon-interacting protein-like 1Q9NZN9HumansPredicted (SEA)1.79053
E3 ubiquitin-protein ligase CHIP structureClick to view 3D structureE3 ubiquitin-protein ligase CHIPQ9UNE7HumansPredicted (SEA)27.7143
Small glutamine-rich tetratricopeptide repeat-containing protein alpha structureClick to view 3D structureSmall glutamine-rich tetratricopeptide repeat-containing protein alphaO43765HumansPredicted (SEA)27.7143
Click to view 3D structureMitochondrial import receptor subunit TOM34Q15785HumansPredicted (SEA)234.56
Peptidyl-prolyl cis-trans isomerase FKBP8 structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase FKBP8Q14318HumansPredicted (SEA)234.56
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)7219.19
Click to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4AO89085Cavia porcellusPredicted (SEA)672.695
Click to view 3D structureDnaJ homolog subfamily C member 7Q99615HumansPredicted (SEA)279.946
Mitochondrial import receptor subunit TOM70 structureClick to view 3D structureMitochondrial import receptor subunit TOM70O94826HumansPredicted (SEA)336.931
Serine/threonine-protein phosphatase 5 structureClick to view 3D structureSerine/threonine-protein phosphatase 5P53041HumansPredicted (SEA)133.356
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)7737.28
Serine/threonine-protein kinase Nek2 structureClick to view 3D structureSerine/threonine-protein kinase Nek2P51955HumansPredicted (SEA)7690.88
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)7749.66
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)7706.76
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)7745.3
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)7766.39
Insulin-like growth factor 1 receptor structureClick to view 3D structureInsulin-like growth factor 1 receptorP08069HumansPredicted (SEA)7719.06
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7768.18
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)7721.32
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)7631.25
Serine/threonine-protein kinase PLK3 structureClick to view 3D structureSerine/threonine-protein kinase PLK3Q9H4B4HumansPredicted (SEA)7698.12
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7655.69
Click to view 3D structureCarbonic anhydraseP46510Flaveria bidentisPredicted (SEA)301.744
Click to view 3D structureCarbonic anhydrase 7Q9ERQ8Mus musculusPredicted (SEA)301.744
Ribosomal protein S6 kinase alpha-3 structureClick to view 3D structureRibosomal protein S6 kinase alpha-3P51812HumansPredicted (SEA)7718.44
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available