methyl 5-methyl-4-[(oxomethylene)sulfamoyl]thiophene-3-carboxylate (CED0105648)

Record Information

Version

1.0

Creation Date

2016-06-03 10:46:06 UTC

Update Date

2026-08-25 01:49:51 UTC

Accession Number

CHEM043255

Identification

Common Name

methyl 5-methyl-4-[(oxomethylene)sulfamoyl]thiophene-3-carboxylate

Class

Small Molecule

Description

Methyl 5-methyl-4-[(oxomethylene)sulfamoyl]thiophene-3-carboxylate is an organic compound with the chemical formula C8H7NO5S2 and an average molecular weight of 261.27 g/mol. Methyl 5-methyl-4-[(oxomethylene)sulfamoyl]thiophene-3-carboxylate belongs to the thiophene carboxylic acids and derivatives, a subclass of thiophenes within the organic compounds. This compound has been identified in or released from 19 recorded sources. These sources include aquatic systems and sediments, specifically groundwater, surface water, seawater, and freshwater. It is also found in drinking water and water supply sources, including drinking water, tap water, bottled water, and desalinated water. Within the sector of wastewater, sanitation, and biosolids, it appears in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Additionally, it is associated with appliances, HVAC, and refrigerants, specifically water coolers and water heaters. In the marine, shipping, and aquaculture sectors, the compound is present in ballast water and bilge water, while in agriculture and land management, it is found in irrigation water. Two additional sectors have also been recorded as sources. Recorded exposure routes for this compound include inhalation, oral, and touch.

Contaminant Type

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₇NO₅S₂

Average Molecular Mass

261.270 g/mol

Monoisotopic Mass

260.977 g/mol

CAS Registry Number

897671-34-0

IUPAC Name

methyl 4-(isocyanatosulfonyl)-5-methylthiophene-3-carboxylate

Traditional Name

methyl 4-(isocyanatosulfonyl)-5-methylthiophene-3-carboxylate

SMILES

COC(=O)C1=CSC(C)=C1S(=O)(=O)N=C=O

InChI Identifier

InChI=1S/C8H7NO5S2/c1-5-7(16(12,13)9-4-10)6(3-15-5)8(11)14-2/h3H,1-2H3

InChI Key

FFCIPXJXUSHWCI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. Thiophene carboxylic acids and derivatives are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiophenes

Sub Class

Thiophene carboxylic acids and derivatives

Direct Parent

Thiophene carboxylic acids and derivatives

Alternative Parents

Substituents

Thiophene carboxylic acid or derivatives
Sulfonyl isocyanate
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Methyl ester
Sulfonyl
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	1.21	ALOGPS
logP	1.31	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.74 m³·mol⁻¹	ChemAxon
Polarizability	22.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-016fe2c726d91dfba8e6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03yi-4910000000-ef757f4ccacea84e86d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056s-3920000000-139d6ac055d8854f6593	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0090000000-e93111d4a7796efe6c98	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0cei-1980000000-7ef368f774e606cb52af	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-9500000000-74431ffcc9080e518e95	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2607.0	Log mg/kg	[1500:4600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
3	Irrigation water	Agriculture & land management	Not Available
27	Water Coolers	Appliances, HVAC & refrigerants	Not Available
43	Water heaters	Appliances, HVAC & refrigerants	Not Available
50	Groundwater	Aquatic systems & sediments	Not Available
51	Surface water	Aquatic systems & sediments	Not Available
52	Seawater	Aquatic systems & sediments	Not Available
53	Freshwater	Aquatic systems & sediments	Not Available
70	Stormwater runoff	Automotive & urban infrastructure	Not Available
88	Waterproofing sprays	Building & Construction	Not Available
115	Drinking water	Drinking water & water supply	Not Available
116	Tap water	Drinking water & water supply	Not Available
117	Bottled water	Drinking water & water supply	Not Available
118	Desalinated water	Drinking water & water supply	Not Available
181	Ballast water	Marine, shipping & aquaculture	Not Available
182	Bilge water	Marine, shipping & aquaculture	Not Available
468	Industrial wastewater	Wastewater, sanitation & biosolids	Not Available
470	Wastewater treatment effluent	Wastewater, sanitation & biosolids	Not Available
475	Mine wastewater	Wastewater, sanitation & biosolids	Not Available
477	Wastewater, unspecified	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Serpin H1	P50454	Humans	Predicted (SEA)	2.95827
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	1986.63
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	2358.83
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	1087.24
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	2501.76
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	1096.43
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	3291.15
Click to view 3D structure	Tumor necrosis factor receptor superfamily member 6	Q63199	Rattus norvegicus	Predicted (SEA)	39.1582
Click to view 3D structure	DNA repair protein REV1	Q9UBZ9	Humans	Predicted (SEA)	115.917
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	3187.69
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	3193.06
Click to view 3D structure	Protein-tyrosine kinase 2-beta	Q14289	Humans	Predicted (SEA)	5178.3
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	4173.34
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	2325.9
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	3873.62
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	3383.02
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7315.02
Click to view 3D structure	Interleukin-1 receptor-associated kinase 4	Q9NWZ3	Humans	Predicted (SEA)	6324.16
Click to view 3D structure	Interleukin-1 receptor-associated kinase 1	P51617	Humans	Predicted (SEA)	6105.09
Click to view 3D structure	26S proteasome non-ATPase regulatory subunit 10	O75832	Humans	Predicted (SEA)	148.926
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	4080.78
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	2610.05
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	6570.71
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	6547.9
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	4519.85