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

C25H26N4O6S2 — CID 43993613

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

methyl 3-(methylcarbamoyl)-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993613) has the molecular formula C25H26N4O6S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is methyl 3-(methylcarbamoyl)-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(methylcarbamoyl)-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43993613
• Molecular Formula: C25H26N4O6S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.13
• IUPAC Name: methyl 3-(methylcarbamoyl)-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CNC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2c1CCN(C(=O)OC)C2
• InChI: InChI=1S/C25H26N4O6S2/c1-15-7-9-18(10-8-15)37(33,34)28-17-6-4-5-16(13-17)22(30)27-24-21(23(31)26-2)19-11-12-29(25(32)35-3)14-20(19)36-24/h4-10,13,28H,11-12,14H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: OEQXMHKDMIISCZ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 133.91 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	542.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-(methylcarbamoyl)-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993613) is methyl 3-(methylcarbamoyl)-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for methyl 3-(methylcarbamoyl)-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CNC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2c1CCN(C(=O)OC)C2.

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

The InChIKey is OEQXMHKDMIISCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S2/c1-15-7-9-18(10-8-15)37(33,34)28-17-6-4-5-16(13-17)22(30)27-24-21(23(31)26-2)19-11-12-29(25(32)35-3)14-20(19)36-24/h4-10,13,28H,11-12,14H2,1-3H3,(H,26,31)(H,27,30).

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

methyl 3-(methylcarbamoyl)-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 542.64 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(methylcarbamoyl)-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).