methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate

C25H24N2O5S2 — CID 1161992

About methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate

methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate (PubChem CID 1161992) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
• PubChem CID: 1161992
• Molecular Formula: C25H24N2O5S2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.11
• IUPAC Name: methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
• SMILES: COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
• InChI: InChI=1S/C25H24N2O5S2/c1-16-10-11-18-13-19(24(28)26-23(18)17(16)2)14-27(15-20-7-6-12-33-20)34(30,31)22-9-5-4-8-21(22)25(29)32-3/h4-13H,14-15H2,1-3H3,(H,26,28)
• InChIKey: WKQLAMAQUDVJHH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 96.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate?

The IUPAC name of methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate (CID 1161992) is methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate.

What is the SMILES notation for methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate?

The canonical SMILES for methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O.

What is the InChIKey of methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate?

The InChIKey is WKQLAMAQUDVJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S2/c1-16-10-11-18-13-19(24(28)26-23(18)17(16)2)14-27(15-20-7-6-12-33-20)34(30,31)22-9-5-4-8-21(22)25(29)32-3/h4-13H,14-15H2,1-3H3,(H,26,28).

What are the key properties of methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate?

methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate has a molecular weight of 496.61 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 1161992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).