methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C24H24N4O6S2 — CID 43993611

About methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993611) has the molecular formula C24H24N4O6S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43993611
• Molecular Formula: C24H24N4O6S2
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.11
• IUPAC Name: methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CNC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2c1CCN(C(=O)OC)C2
• InChI: InChI=1S/C24H24N4O6S2/c1-25-22(30)20-18-11-12-28(24(31)34-2)14-19(18)35-23(20)26-21(29)15-7-6-8-16(13-15)27-36(32,33)17-9-4-3-5-10-17/h3-10,13,27H,11-12,14H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: BCVHWTSCSTYXSJ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993611) is methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CNC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2c1CCN(C(=O)OC)C2.

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

The InChIKey is BCVHWTSCSTYXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S2/c1-25-22(30)20-18-11-12-28(24(31)34-2)14-19(18)35-23(20)26-21(29)15-7-6-8-16(13-15)27-36(32,33)17-9-4-3-5-10-17/h3-10,13,27H,11-12,14H2,1-2H3,(H,25,30)(H,26,29).

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

methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).