ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C31H37N3O5S2 — CID 4607066

About ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4607066) has the molecular formula C31H37N3O5S2 and a molecular weight of 595.79 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4607066
• Molecular Formula: C31H37N3O5S2
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.22
• IUPAC Name: ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C31H37N3O5S2/c1-3-39-31(36)28-26-18-19-34(20-22-10-6-4-7-11-22)21-27(26)40-30(28)32-29(35)23-14-16-25(17-15-23)41(37,38)33(2)24-12-8-5-9-13-24/h4,6-7,10-11,14-17,24H,3,5,8-9,12-13,18-21H2,1-2H3,(H,32,35)
• InChIKey: CZVABDNZNURHMX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4607066) is ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is CZVABDNZNURHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S2/c1-3-39-31(36)28-26-18-19-34(20-22-10-6-4-7-11-22)21-27(26)40-30(28)32-29(35)23-14-16-25(17-15-23)41(37,38)33(2)24-12-8-5-9-13-24/h4,6-7,10-11,14-17,24H,3,5,8-9,12-13,18-21H2,1-2H3,(H,32,35).

What are the key properties of ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 595.79 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4607066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).