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

C27H31N3O5S2 — CID 3273037

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

ethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3273037) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is ethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 3273037
• Molecular Formula: C27H31N3O5S2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.17
• IUPAC Name: ethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-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)C)C2
• InChI: InChI=1S/C27H31N3O5S2/c1-5-35-27(32)24-22-15-16-30(18(2)3)17-23(22)36-26(24)28-25(31)19-11-13-21(14-12-19)37(33,34)29(4)20-9-7-6-8-10-20/h6-14,18H,5,15-17H2,1-4H3,(H,28,31)
• InChIKey: CTUWMFDFEFIITM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 3273037) is ethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-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)C)C2.

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

The InChIKey is CTUWMFDFEFIITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c1-5-35-27(32)24-22-15-16-30(18(2)3)17-23(22)36-26(24)28-25(31)19-11-13-21(14-12-19)37(33,34)29(4)20-9-7-6-8-10-20/h6-14,18H,5,15-17H2,1-4H3,(H,28,31).

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

ethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 541.70 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3273037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).