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

C31H31N3O6S2 — CID 121045252

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

ethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 121045252) has the molecular formula C31H31N3O6S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 121045252
• Molecular Formula: C31H31N3O6S2
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.17
• IUPAC Name: ethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C31H31N3O6S2/c1-3-40-31(36)28-26-17-18-34(19-21-7-5-4-6-8-21)20-27(26)41-30(28)32-29(35)22-9-11-23(12-10-22)33-42(37,38)25-15-13-24(39-2)14-16-25/h4-16,33H,3,17-20H2,1-2H3,(H,32,35)
• InChIKey: JJBMQELSRJAZJM-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 121045252) is ethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is JJBMQELSRJAZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6S2/c1-3-40-31(36)28-26-17-18-34(19-21-7-5-4-6-8-21)20-27(26)41-30(28)32-29(35)22-9-11-23(12-10-22)33-42(37,38)25-15-13-24(39-2)14-16-25/h4-16,33H,3,17-20H2,1-2H3,(H,32,35).

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

ethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 121045252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).