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

C25H27N5O5S2 — CID 4532552

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

6-methyl-N-(methylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4532552) has the molecular formula C25H27N5O5S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 6-methyl-N-(methylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-N-(methylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 4532552
• Molecular Formula: C25H27N5O5S2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.15
• IUPAC Name: 6-methyl-N-(methylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CNC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCN(C)C2
• InChI: InChI=1S/C25H27N5O5S2/c1-26-25(33)28-23(32)21-19-13-14-29(2)15-20(19)36-24(21)27-22(31)16-9-11-18(12-10-16)37(34,35)30(3)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,27,31)(H2,26,28,32,33)
• InChIKey: TWZIGCVVDCFMBI-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 127.92 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	541.66
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-methyl-N-(methylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4532552) is 6-methyl-N-(methylcarbamoyl)-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-methyl-N-(methylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

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

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

The InChIKey is TWZIGCVVDCFMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S2/c1-26-25(33)28-23(32)21-19-13-14-29(2)15-20(19)36-24(21)27-22(31)16-9-11-18(12-10-16)37(34,35)30(3)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,27,31)(H2,26,28,32,33).

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

6-methyl-N-(methylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 541.66 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-(methylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4532552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).