2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid

C23H19FN2O2S — CID 20886827

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid
SMILESCc1cccc(Cn2c(SCc3ccc(F)cc3)nc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C23H19FN2O2S/c1-15-3-2-4-17(11-15)13-26-21-12-18(22(27)28)7-10-20(21)25-23(26)29-14-16-5-8-19(24)9-6-16/h2-12H,13-14H2,1H3,(H,27,28)
InChIKeyNUWOAIVNYPAUFE-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.52
Rot. Bonds6

About 2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid

2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 20886827) has the molecular formula C23H19FN2O2S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid
PubChem CID20886827
Molecular FormulaC23H19FN2O2S
Molecular Weight406.48 g/mol
Exact Mass406.12
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid
SMILESCc1cccc(Cn2c(SCc3ccc(F)cc3)nc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C23H19FN2O2S/c1-15-3-2-4-17(11-15)13-26-21-12-18(22(27)28)7-10-20(21)25-23(26)29-14-16-5-8-19(24)9-6-16/h2-12H,13-14H2,1H3,(H,27,28)
InChIKeyNUWOAIVNYPAUFE-UHFFFAOYSA-N
XLogP5.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 20886829
N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891229
N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20886971
N-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891238
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 92668537
N-(furan-2-ylmethyl)-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20891000
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridine
CID 20890588
N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891224
2-[(3-chlorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridine
CID 20890877
N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20908336
azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 20891272
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46288282

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid (CID 20886827) is 2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid is Cc1cccc(Cn2c(SCc3ccc(F)cc3)nc3ccc(C(=O)O)cc32)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is NUWOAIVNYPAUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2S/c1-15-3-2-4-17(11-15)13-26-21-12-18(22(27)28)7-10-20(21)25-23(26)29-14-16-5-8-19(24)9-6-16/h2-12H,13-14H2,1H3,(H,27,28).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid?
2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 20886827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).