2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C32H40N4O4S2 — CID 43951660

About 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 43951660) has the molecular formula C32H40N4O4S2 and a molecular weight of 608.83 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 43951660
• Molecular Formula: C32H40N4O4S2
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.25
• IUPAC Name: 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCN(CC)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C32H40N4O4S2/c1-3-35(4-2)32(38)29-27-18-21-34(22-24-12-8-7-9-13-24)23-28(27)41-31(29)33-30(37)25-14-16-26(17-15-25)42(39,40)36-19-10-5-6-11-20-36/h7-9,12-17H,3-6,10-11,18-23H2,1-2H3,(H,33,37)
• InChIKey: IPDSQRNPGIPVMA-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 43951660) is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCN(CC)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is IPDSQRNPGIPVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4S2/c1-3-35(4-2)32(38)29-27-18-21-34(22-24-12-8-7-9-13-24)23-28(27)41-31(29)33-30(37)25-14-16-26(17-15-25)42(39,40)36-19-10-5-6-11-20-36/h7-9,12-17H,3-6,10-11,18-23H2,1-2H3,(H,33,37).

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

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 608.83 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 43951660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).