2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid

C25H22N6O2S — CID 67580412

IUPAC2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid
SMILESCCCSc1cc(-n2c(C)nc3cccc(C(=O)O)c32)ccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C25H22N6O2S/c1-3-13-34-22-14-16(31-15(2)26-21-10-6-9-20(23(21)31)25(32)33)11-12-18(22)17-7-4-5-8-19(17)24-27-29-30-28-24/h4-12,14H,3,13H2,1-2H3,(H,32,33)(H,27,28,29,30)
InChIKeyUYPOQEVHXXWMFK-UHFFFAOYSA-N
MW470.56 g/mol
LogP5.38
Rot. Bonds7

About 2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid

2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid (PubChem CID 67580412) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid
PubChem CID67580412
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid
SMILESCCCSc1cc(-n2c(C)nc3cccc(C(=O)O)c32)ccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C25H22N6O2S/c1-3-13-34-22-14-16(31-15(2)26-21-10-6-9-20(23(21)31)25(32)33)11-12-18(22)17-7-4-5-8-19(17)24-27-29-30-28-24/h4-12,14H,3,13H2,1-2H3,(H,32,33)(H,27,28,29,30)
InChIKeyUYPOQEVHXXWMFK-UHFFFAOYSA-N
XLogP5.38
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid
CID 67647218
methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67579147
acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67579692
3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 139726018
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
2-(2H-tetrazol-5-yl)benzoic acid
CID 555192
benzyl 2-amino-3-methylbutanoate;2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 71502731
3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107576710
2-methyl-3-(2-methylphenyl)benzimidazole-4-carboxylic acid
CID 115932661
2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 54416253
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572783
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid (CID 67580412) is 2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid is CCCSc1cc(-n2c(C)nc3cccc(C(=O)O)c32)ccc1-c1ccccc1-c1nn[nH]n1.
What is the InChIKey of 2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
The InChIKey is UYPOQEVHXXWMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-3-13-34-22-14-16(31-15(2)26-21-10-6-9-20(23(21)31)25(32)33)11-12-18(22)17-7-4-5-8-19(17)24-27-29-30-28-24/h4-12,14H,3,13H2,1-2H3,(H,32,33)(H,27,28,29,30).
What are the key properties of 2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid?
2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid has a molecular weight of 470.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 67580412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).