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

C30H36N4O4S2 — CID 43951633

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

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 43951633) has the molecular formula C30H36N4O4S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-dimethyl-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-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 43951633
• Molecular Formula: C30H36N4O4S2
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.22
• IUPAC Name: 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C30H36N4O4S2/c1-32(2)30(36)27-25-16-19-33(20-22-10-6-5-7-11-22)21-26(25)39-29(27)31-28(35)23-12-14-24(15-13-23)40(37,38)34-17-8-3-4-9-18-34/h5-7,10-15H,3-4,8-9,16-21H2,1-2H3,(H,31,35)
• InChIKey: XMRXVOZTBFKOAM-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	4.83
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-dimethyl-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-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 43951633) is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-dimethyl-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-dimethyl-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-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CN(C)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-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is XMRXVOZTBFKOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S2/c1-32(2)30(36)27-25-16-19-33(20-22-10-6-5-7-11-22)21-26(25)39-29(27)31-28(35)23-12-14-24(15-13-23)40(37,38)34-17-8-3-4-9-18-34/h5-7,10-15H,3-4,8-9,16-21H2,1-2H3,(H,31,35).

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

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 580.78 g/mol, XLogP of 4.83, 7 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-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 43951633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).