2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid

C25H29N3O6S2 — CID 10052763

IUPAC2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid
SMILESCCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC)cc1
InChIInChI=1S/C25H29N3O6S2/c1-4-6-11-21-26-23(35-3)22(24(29)30)28(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)36(32,33)27-25(31)34-5-2/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyFRPKNVAQOCQLEX-UHFFFAOYSA-N
MW531.66 g/mol
LogP4.80
Rot. Bonds11

About 2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid

2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid (PubChem CID 10052763) has the molecular formula C25H29N3O6S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid
PubChem CID10052763
Molecular FormulaC25H29N3O6S2
Molecular Weight531.66 g/mol
Exact Mass531.15
IUPAC Name2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid
SMILESCCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC)cc1
InChIInChI=1S/C25H29N3O6S2/c1-4-6-11-21-26-23(35-3)22(24(29)30)28(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)36(32,33)27-25(31)34-5-2/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyFRPKNVAQOCQLEX-UHFFFAOYSA-N
XLogP4.80
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid (CID 10052763) is 2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid is CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC)cc1.
What is the InChIKey of 2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid?
The InChIKey is FRPKNVAQOCQLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S2/c1-4-6-11-21-26-23(35-3)22(24(29)30)28(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)36(32,33)27-25(31)34-5-2/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid?
2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid has a molecular weight of 531.66 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 10052763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).