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

C26H33N5O6S2 — CID 3335123

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

6-acetyl-2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 3335123) has the molecular formula C26H33N5O6S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is 6-acetyl-2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-acetyl-2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 3335123
• Molecular Formula: C26H33N5O6S2
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.19
• IUPAC Name: 6-acetyl-2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)NC(=O)N(C)C)C1
• InChI: InChI=1S/C26H33N5O6S2/c1-17(32)30-15-12-20-21(16-30)38-25(22(20)24(34)28-26(35)29(2)3)27-23(33)18-8-10-19(11-9-18)39(36,37)31-13-6-4-5-7-14-31/h8-11H,4-7,12-16H2,1-3H3,(H,27,33)(H,28,34,35)
• InChIKey: ZXAWIGKSIBNSDM-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-acetyl-2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 3335123) is 6-acetyl-2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

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

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

The InChIKey is ZXAWIGKSIBNSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O6S2/c1-17(32)30-15-12-20-21(16-30)38-25(22(20)24(34)28-26(35)29(2)3)27-23(33)18-8-10-19(11-9-18)39(36,37)31-13-6-4-5-7-14-31/h8-11H,4-7,12-16H2,1-3H3,(H,27,33)(H,28,34,35).

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

6-acetyl-2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 575.71 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 3335123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).