ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C18H20N4O5S3 — CID 41472816

IUPACethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC
InChIInChI=1S/C18H20N4O5S3/c1-3-22-14-6-5-11(30(19,25)26)9-13(14)20-18(22)29-10-15(23)21-16-12(7-8-28-16)17(24)27-4-2/h5-9H,3-4,10H2,1-2H3,(H,21,23)(H2,19,25,26)
InChIKeyNOUKLQRUTSMQMX-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.67
Rot. Bonds8

About ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 41472816) has the molecular formula C18H20N4O5S3 and a molecular weight of 468.58 g/mol. Its IUPAC name is ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID41472816
Molecular FormulaC18H20N4O5S3
Molecular Weight468.58 g/mol
Exact Mass468.06
IUPAC Nameethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC
InChIInChI=1S/C18H20N4O5S3/c1-3-22-14-6-5-11(30(19,25)26)9-13(14)20-18(22)29-10-15(23)21-16-12(7-8-28-16)17(24)27-4-2/h5-9H,3-4,10H2,1-2H3,(H,21,23)(H2,19,25,26)
InChIKeyNOUKLQRUTSMQMX-UHFFFAOYSA-N
XLogP2.67
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

N-(5-bromo-2-pyridinyl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 36610817
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 7488097
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908
butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate
CID 7488126
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928
methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 7043281
N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 42915938
dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 25044692
ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 25044033
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16556685
methyl 5-[(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7488115

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 41472816) is ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC.
What is the InChIKey of ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is NOUKLQRUTSMQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S3/c1-3-22-14-6-5-11(30(19,25)26)9-13(14)20-18(22)29-10-15(23)21-16-12(7-8-28-16)17(24)27-4-2/h5-9H,3-4,10H2,1-2H3,(H,21,23)(H2,19,25,26).
What are the key properties of ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 41472816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).