ethyl 6-acetyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C26H27N3O6S2 — CID 4121600

About ethyl 6-acetyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-acetyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4121600) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-acetyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4121600
• Molecular Formula: C26H27N3O6S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.13
• IUPAC Name: ethyl 6-acetyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C26H27N3O6S2/c1-4-35-26(32)23-21-14-15-29(17(2)30)16-22(21)36-25(23)27-24(31)18-10-12-20(13-11-18)37(33,34)28(3)19-8-6-5-7-9-19/h5-13H,4,14-16H2,1-3H3,(H,27,31)
• InChIKey: HUWUTZJVGCRNMD-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 6-acetyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4121600) is ethyl 6-acetyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

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

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

The InChIKey is HUWUTZJVGCRNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-4-35-26(32)23-21-14-15-29(17(2)30)16-22(21)36-25(23)27-24(31)18-10-12-20(13-11-18)37(33,34)28(3)19-8-6-5-7-9-19/h5-13H,4,14-16H2,1-3H3,(H,27,31).

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

ethyl 6-acetyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-acetyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4121600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).