3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid

C23H19N3O2S — CID 174996798

IUPAC3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1nc2ccccc2n1-c1ccc(C#N)c2ccccc12)C(=O)O
InChIInChI=1S/C23H19N3O2S/c1-23(2,21(27)28)14-29-22-25-18-9-5-6-10-20(18)26(22)19-12-11-15(13-24)16-7-3-4-8-17(16)19/h3-12H,14H2,1-2H3,(H,27,28)
InChIKeyHVKIAIJDJKWTAB-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.25
Rot. Bonds5

About 3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid

3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid (PubChem CID 174996798) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid
PubChem CID174996798
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1nc2ccccc2n1-c1ccc(C#N)c2ccccc12)C(=O)O
InChIInChI=1S/C23H19N3O2S/c1-23(2,21(27)28)14-29-22-25-18-9-5-6-10-20(18)26(22)19-12-11-15(13-24)16-7-3-4-8-17(16)19/h3-12H,14H2,1-2H3,(H,27,28)
InChIKeyHVKIAIJDJKWTAB-UHFFFAOYSA-N
XLogP5.25
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 162662413
methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate
CID 162669727
methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate
CID 162671317
2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 70904485
CID 70905331
CID 70905331
(5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate
CID 175113905
N-(5-chloro-2-cyanophenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 3939982
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 25343817
2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid
CID 135354759
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
2-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]acetic acid
CID 68711598

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid (CID 174996798) is 3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid is CC(C)(CSc1nc2ccccc2n1-c1ccc(C#N)c2ccccc12)C(=O)O.
What is the InChIKey of 3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid?
The InChIKey is HVKIAIJDJKWTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-23(2,21(27)28)14-29-22-25-18-9-5-6-10-20(18)26(22)19-12-11-15(13-24)16-7-3-4-8-17(16)19/h3-12H,14H2,1-2H3,(H,27,28).
What are the key properties of 3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid?
3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid has a molecular weight of 401.49 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 174996798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).