5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid

C28H26N2O5S — CID 23352165

IUPAC5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(S(=O)c2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C28H26N2O5S/c1-2-3-14-24-29-26(36(35)21-12-8-5-9-13-21)25(28(33)34)30(24)18-19-15-16-22(23(17-19)27(31)32)20-10-6-4-7-11-20/h4-13,15-17H,2-3,14,18H2,1H3,(H,31,32)(H,33,34)
InChIKeyFXPJDOXIBPDTHB-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.50
Rot. Bonds10

About 5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid

5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid (PubChem CID 23352165) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid
PubChem CID23352165
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(S(=O)c2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C28H26N2O5S/c1-2-3-14-24-29-26(36(35)21-12-8-5-9-13-21)25(28(33)34)30(24)18-19-15-16-22(23(17-19)27(31)32)20-10-6-4-7-11-20/h4-13,15-17H,2-3,14,18H2,1H3,(H,31,32)(H,33,34)
InChIKeyFXPJDOXIBPDTHB-UHFFFAOYSA-N
XLogP5.50
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
CID 19036285
5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid
CID 67910414
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 174358857
5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 67864890
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride
CID 174358856
5-(benzenesulfinyl)-2-(3-carboxy-4-phenylphenyl)-3-methylimidazole-4-carboxylic acid
CID 67703404
2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid
CID 67710440
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid
CID 54128204
2-[4-[(2-butyl-5-carboxy-4-methylsulfinylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 19752341
2-butyl-5-methylsulfinyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10325487

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid (CID 23352165) is 5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid is CCCCc1nc(S(=O)c2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid?
The InChIKey is FXPJDOXIBPDTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-2-3-14-24-29-26(36(35)21-12-8-5-9-13-21)25(28(33)34)30(24)18-19-15-16-22(23(17-19)27(31)32)20-10-6-4-7-11-20/h4-13,15-17H,2-3,14,18H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid?
5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid has a molecular weight of 502.59 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 23352165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).