2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C16H14N2O2S — CID 22330960

IUPAC2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2ccccc2O)n1
InChIInChI=1S/C16H14N2O2S/c1-10-7-11(2)18-16(13(10)8-17)21-9-15(20)12-5-3-4-6-14(12)19/h3-7,19H,9H2,1-2H3
InChIKeyVZHZTWBAAGMKSQ-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.25
Rot. Bonds4

About 2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 22330960) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID22330960
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2ccccc2O)n1
InChIInChI=1S/C16H14N2O2S/c1-10-7-11(2)18-16(13(10)8-17)21-9-15(20)12-5-3-4-6-14(12)19/h3-7,19H,9H2,1-2H3
InChIKeyVZHZTWBAAGMKSQ-UHFFFAOYSA-N
XLogP3.25
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 911637
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473
2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 4106841
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 690403
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2672568
2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 2810516
methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 40634088
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 40552208
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059694
4-(4-methoxyphenyl)-6-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3-carbonitrile
CID 4017894
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 23861459

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 22330960) is 2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)c2ccccc2O)n1.
What is the InChIKey of 2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is VZHZTWBAAGMKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-7-11(2)18-16(13(10)8-17)21-9-15(20)12-5-3-4-6-14(12)19/h3-7,19H,9H2,1-2H3.
What are the key properties of 2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 298.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 22330960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).