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

C26H29N3O5S2 — CID 3626023

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

ethyl 6-ethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3626023) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is ethyl 6-ethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-ethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 3626023
• Molecular Formula: C26H29N3O5S2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.15
• IUPAC Name: ethyl 6-ethyl-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(CC)C2
• InChI: InChI=1S/C26H29N3O5S2/c1-4-29-16-15-21-22(17-29)35-25(23(21)26(31)34-5-2)27-24(30)18-11-13-20(14-12-18)36(32,33)28(3)19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3,(H,27,30)
• InChIKey: VRDZIFYLUVKNIE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 6-ethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 3626023) is ethyl 6-ethyl-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-ethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-ethyl-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(CC)C2.

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

The InChIKey is VRDZIFYLUVKNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-4-29-16-15-21-22(17-29)35-25(23(21)26(31)34-5-2)27-24(30)18-11-13-20(14-12-18)36(32,33)28(3)19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3,(H,27,30).

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

ethyl 6-ethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 527.67 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-ethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3626023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).