methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate

C24H21FN2O2S — CID 20886829

IUPACmethyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(SCc3cccc(C)c3)n(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C24H21FN2O2S/c1-16-5-3-7-18(11-16)15-30-24-26-21-10-9-19(23(28)29-2)13-22(21)27(24)14-17-6-4-8-20(25)12-17/h3-13H,14-15H2,1-2H3
InChIKeyDNQPCJXUPPHKPT-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.61
Rot. Bonds6

About methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate

methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 20886829) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID20886829
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Namemethyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(SCc3cccc(C)c3)n(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C24H21FN2O2S/c1-16-5-3-7-18(11-16)15-30-24-26-21-10-9-19(23(28)29-2)13-22(21)27(24)14-17-6-4-8-20(25)12-17/h3-13H,14-15H2,1-2H3
InChIKeyDNQPCJXUPPHKPT-UHFFFAOYSA-N
XLogP5.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid
CID 20886827
N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891229
N-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891238
N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20886971
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridine
CID 20890588
N-(3-fluorophenyl)-2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]acetamide
CID 20890530
ethyl 2-[(3-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101416
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate
CID 156856893
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891224

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate (CID 20886829) is methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(SCc3cccc(C)c3)n(Cc3cccc(F)c3)c2c1.
What is the InChIKey of methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is DNQPCJXUPPHKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-16-5-3-7-18(11-16)15-30-24-26-21-10-9-19(23(28)29-2)13-22(21)27(24)14-17-6-4-8-20(25)12-17/h3-13H,14-15H2,1-2H3.
What are the key properties of methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate?
methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 20886829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).