4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile

C28H22N2O2S — CID 158600689

IUPAC4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESCOc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)Cc2ccccc2)c1C#N
InChIInChI=1S/C28H22N2O2S/c1-32-27-15-9-8-14-23(27)24-17-26(21-12-6-3-7-13-21)30-28(25(24)18-29)33-19-22(31)16-20-10-4-2-5-11-20/h2-15,17H,16,19H2,1H3
InChIKeyFROJHLYYEOFGBW-UHFFFAOYSA-N
MW450.56 g/mol
LogP6.20
Rot. Bonds8

About 4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile

4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile (PubChem CID 158600689) has the molecular formula C28H22N2O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile
PubChem CID158600689
Molecular FormulaC28H22N2O2S
Molecular Weight450.56 g/mol
Exact Mass450.14
IUPAC Name4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESCOc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)Cc2ccccc2)c1C#N
InChIInChI=1S/C28H22N2O2S/c1-32-27-15-9-8-14-23(27)24-17-26(21-12-6-3-7-13-21)30-28(25(24)18-29)33-19-22(31)16-20-10-4-2-5-11-20/h2-15,17H,16,19H2,1H3
InChIKeyFROJHLYYEOFGBW-UHFFFAOYSA-N
XLogP6.20
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270216
4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile
CID 87047537
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643
2-amino-4-(2-methoxyphenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5231002
3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diphenylpropanamide
CID 23746094
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 23861546
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294148
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047910
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3104342
4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23804293
2-[[3-cyano-6-(2-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 56689437
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270237

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile (CID 158600689) is 4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile is COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)Cc2ccccc2)c1C#N.
What is the InChIKey of 4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile?
The InChIKey is FROJHLYYEOFGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2S/c1-32-27-15-9-8-14-23(27)24-17-26(21-12-6-3-7-13-21)30-28(25(24)18-29)33-19-22(31)16-20-10-4-2-5-11-20/h2-15,17H,16,19H2,1H3.
What are the key properties of 4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile?
4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile has a molecular weight of 450.56 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 158600689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).