ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate

C26H26N2O7S2 — CID 3184182

About ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate

ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate (PubChem CID 3184182) has the molecular formula C26H26N2O7S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
• PubChem CID: 3184182
• Molecular Formula: C26H26N2O7S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.12
• IUPAC Name: ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
• SMILES: CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1
• InChI: InChI=1S/C26H26N2O7S2/c1-4-35-26(30)17-7-9-21(10-8-17)37(31,32)28(16-20-6-5-11-36-20)15-19-12-18-13-23(33-2)24(34-3)14-22(18)27-25(19)29/h5-14H,4,15-16H2,1-3H3,(H,27,29)
• InChIKey: NQPJTXFHVGFZDV-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate?

The IUPAC name of ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate (CID 3184182) is ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate.

What is the SMILES notation for ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate?

The canonical SMILES for ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1.

What is the InChIKey of ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate?

The InChIKey is NQPJTXFHVGFZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7S2/c1-4-35-26(30)17-7-9-21(10-8-17)37(31,32)28(16-20-6-5-11-36-20)15-19-12-18-13-23(33-2)24(34-3)14-22(18)27-25(19)29/h5-14H,4,15-16H2,1-3H3,(H,27,29).

What are the key properties of ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate?

ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate has a molecular weight of 542.64 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 3184182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).