ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C26H34N4O6S2 — CID 43951856

About ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43951856) has the molecular formula C26H34N4O6S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43951856
• Molecular Formula: C26H34N4O6S2
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.19
• IUPAC Name: ethyl 2-[[4-(azepan-1-ylsulfonyl)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)N4CCCCCC4)cc3)c2C(=O)N(C)C)C1
• InChI: InChI=1S/C26H34N4O6S2/c1-4-36-26(33)29-16-13-20-21(17-29)37-24(22(20)25(32)28(2)3)27-23(31)18-9-11-19(12-10-18)38(34,35)30-14-7-5-6-8-15-30/h9-12H,4-8,13-17H2,1-3H3,(H,27,31)
• InChIKey: ATJGMKAWKRQJCY-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43951856) is ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 2-[[4-(azepan-1-ylsulfonyl)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)N4CCCCCC4)cc3)c2C(=O)N(C)C)C1.

What is the InChIKey of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is ATJGMKAWKRQJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6S2/c1-4-36-26(33)29-16-13-20-21(17-29)37-24(22(20)25(32)28(2)3)27-23(31)18-9-11-19(12-10-18)38(34,35)30-14-7-5-6-8-15-30/h9-12H,4-8,13-17H2,1-3H3,(H,27,31).

What are the key properties of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 562.71 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43951856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).