6-benzyl-2-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C28H25ClN4O4S2 — CID 121042796

About 6-benzyl-2-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-benzyl-2-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 121042796) has the molecular formula C28H25ClN4O4S2 and a molecular weight of 581.12 g/mol. Its IUPAC name is 6-benzyl-2-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-2-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 121042796
• Molecular Formula: C28H25ClN4O4S2
• Molecular Weight: 581.12 g/mol
• Exact Mass: 580.10
• IUPAC Name: 6-benzyl-2-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C28H25ClN4O4S2/c29-20-9-11-22(12-10-20)39(36,37)32-21-8-4-7-19(15-21)27(35)31-28-25(26(30)34)23-13-14-33(17-24(23)38-28)16-18-5-2-1-3-6-18/h1-12,15,32H,13-14,16-17H2,(H2,30,34)(H,31,35)
• InChIKey: HAAVTWGCAPTDDS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.12
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-benzyl-2-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 121042796) is 6-benzyl-2-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for 6-benzyl-2-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of 6-benzyl-2-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is HAAVTWGCAPTDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O4S2/c29-20-9-11-22(12-10-20)39(36,37)32-21-8-4-7-19(15-21)27(35)31-28-25(26(30)34)23-13-14-33(17-24(23)38-28)16-18-5-2-1-3-6-18/h1-12,15,32H,13-14,16-17H2,(H2,30,34)(H,31,35).

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

6-benzyl-2-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 581.12 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-[[3-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 121042796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).