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

C27H36N4O6S2 — CID 43951839

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

ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43951839) has the molecular formula C27H36N4O6S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43951839
• Molecular Formula: C27H36N4O6S2
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.21
• IUPAC Name: ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(dimethylcarbamoyl)-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)N(C)C)C1
• InChI: InChI=1S/C27H36N4O6S2/c1-5-37-27(34)31-16-15-21-22(17-31)38-25(23(21)26(33)29(2)3)28-24(32)18-11-13-20(14-12-18)39(35,36)30(4)19-9-7-6-8-10-19/h11-14,19H,5-10,15-17H2,1-4H3,(H,28,32)
• InChIKey: NZWXHNIIYZXWRV-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	4.17
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-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43951839) is ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(dimethylcarbamoyl)-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)N(C)C)C1.

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

The InChIKey is NZWXHNIIYZXWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6S2/c1-5-37-27(34)31-16-15-21-22(17-31)38-25(23(21)26(33)29(2)3)28-24(32)18-11-13-20(14-12-18)39(35,36)30(4)19-9-7-6-8-10-19/h11-14,19H,5-10,15-17H2,1-4H3,(H,28,32).

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

ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 576.74 g/mol, XLogP of 4.17, 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-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43951839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).