6-benzyl-N,N-dimethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C31H32N4O4S2 — CID 43951615

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

6-benzyl-N,N-dimethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 43951615) has the molecular formula C31H32N4O4S2 and a molecular weight of 588.76 g/mol. Its IUPAC name is 6-benzyl-N,N-dimethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-N,N-dimethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 43951615
• Molecular Formula: C31H32N4O4S2
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.19
• IUPAC Name: 6-benzyl-N,N-dimethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C31H32N4O4S2/c1-33(2)31(37)28-26-18-19-35(20-22-10-6-4-7-11-22)21-27(26)40-30(28)32-29(36)23-14-16-25(17-15-23)41(38,39)34(3)24-12-8-5-9-13-24/h4-17H,18-21H2,1-3H3,(H,32,36)
• InChIKey: PIMGNASSNLHJLA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-benzyl-N,N-dimethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 43951615) is 6-benzyl-N,N-dimethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for 6-benzyl-N,N-dimethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CN(C)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of 6-benzyl-N,N-dimethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is PIMGNASSNLHJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S2/c1-33(2)31(37)28-26-18-19-35(20-22-10-6-4-7-11-22)21-27(26)40-30(28)32-29(36)23-14-16-25(17-15-23)41(38,39)34(3)24-12-8-5-9-13-24/h4-17H,18-21H2,1-3H3,(H,32,36).

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

6-benzyl-N,N-dimethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 588.76 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-N,N-dimethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 43951615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).