ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C30H40N4O6S2 — CID 43951925

About ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43951925) has the molecular formula C30H40N4O6S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43951925
• Molecular Formula: C30H40N4O6S2
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.24
• IUPAC Name: ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)c2C(=O)N2CCCCC2)C1
• InChI: InChI=1S/C30H40N4O6S2/c1-3-40-30(37)34-19-16-24-25(20-34)41-28(26(24)29(36)33-17-8-5-9-18-33)31-27(35)21-12-14-23(15-13-21)42(38,39)32(2)22-10-6-4-7-11-22/h12-15,22H,3-11,16-20H2,1-2H3,(H,31,35)
• InChIKey: PZBUDPDTNHBNBC-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43951925) is ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)c2C(=O)N2CCCCC2)C1.

What is the InChIKey of ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is PZBUDPDTNHBNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6S2/c1-3-40-30(37)34-19-16-24-25(20-34)41-28(26(24)29(36)33-17-8-5-9-18-33)31-27(35)21-12-14-23(15-13-21)42(38,39)32(2)22-10-6-4-7-11-22/h12-15,22H,3-11,16-20H2,1-2H3,(H,31,35).

What are the key properties of ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 616.81 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43951925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).