2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid

C16H14N2O2S — CID 45288800

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCc2ccc(C#N)cc2)n1
InChIInChI=1S/C16H14N2O2S/c1-10-7-11(2)18-15(14(10)16(19)20)21-9-13-5-3-12(8-17)4-6-13/h3-7H,9H2,1-2H3,(H,19,20)
InChIKeyHUIDXIKTRZPQHK-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.56
Rot. Bonds4

About 2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid

2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 45288800) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID45288800
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCc2ccc(C#N)cc2)n1
InChIInChI=1S/C16H14N2O2S/c1-10-7-11(2)18-15(14(10)16(19)20)21-9-13-5-3-12(8-17)4-6-13/h3-7H,9H2,1-2H3,(H,19,20)
InChIKeyHUIDXIKTRZPQHK-UHFFFAOYSA-N
XLogP3.56
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201
2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
CID 102615119
4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 31905536
4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid
CID 61359522
2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 65364374
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 28914266
4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 60704995
2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 81105842
4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid
CID 958108
2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 79681818
2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 724579
2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 45289360

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid (CID 45288800) is 2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCc2ccc(C#N)cc2)n1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is HUIDXIKTRZPQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-7-11(2)18-15(14(10)16(19)20)21-9-13-5-3-12(8-17)4-6-13/h3-7H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 45288800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).