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

C25H33N5O5S2 — CID 3495907

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

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-carbamoyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 3495907) has the molecular formula C25H33N5O5S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-carbamoyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-carbamoyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 3495907
• Molecular Formula: C25H33N5O5S2
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-carbamoyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)NC(N)=O)C1
• InChI: InChI=1S/C25H33N5O5S2/c1-16(2)29-14-11-19-20(15-29)36-24(21(19)23(32)28-25(26)33)27-22(31)17-7-9-18(10-8-17)37(34,35)30-12-5-3-4-6-13-30/h7-10,16H,3-6,11-15H2,1-2H3,(H,27,31)(H3,26,28,32,33)
• InChIKey: RWUYGBQKTPJEGH-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-carbamoyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 3495907) is 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-carbamoyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-carbamoyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)NC(N)=O)C1.

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

The InChIKey is RWUYGBQKTPJEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S2/c1-16(2)29-14-11-19-20(15-29)36-24(21(19)23(32)28-25(26)33)27-22(31)17-7-9-18(10-8-17)37(34,35)30-12-5-3-4-6-13-30/h7-10,16H,3-6,11-15H2,1-2H3,(H,27,31)(H3,26,28,32,33).

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

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-carbamoyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-carbamoyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 3495907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).