2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid

C16H14N2O2S — CID 53269793

IUPAC2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2ccc(C#N)c(SC(C)C(=O)O)n2)cc1
InChIInChI=1S/C16H14N2O2S/c1-10-3-5-12(6-4-10)14-8-7-13(9-17)15(18-14)21-11(2)16(19)20/h3-8,11H,1-2H3,(H,19,20)
InChIKeyHIAHOVVKOJMIPO-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.49
Rot. Bonds4

About 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid

2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 53269793) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID53269793
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2ccc(C#N)c(SC(C)C(=O)O)n2)cc1
InChIInChI=1S/C16H14N2O2S/c1-10-3-5-12(6-4-10)14-8-7-13(9-17)15(18-14)21-11(2)16(19)20/h3-8,11H,1-2H3,(H,19,20)
InChIKeyHIAHOVVKOJMIPO-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 753316
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23772557
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 23743382
6-phenyl-2-[(1S)-1-phenylethyl]sulfanylpyridine-3-carbonitrile
CID 2216887
2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
CID 105355130
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25038425
6-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile
CID 2765290
6-(4-methylphenyl)-2-(propan-2-ylamino)pyridine-3-carbonitrile
CID 82119525
4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23858840
ethyl (2R)-2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoate
CID 690947
2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53269928
2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
CID 107059255

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid (CID 53269793) is 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid is Cc1ccc(-c2ccc(C#N)c(SC(C)C(=O)O)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is HIAHOVVKOJMIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-3-5-12(6-4-10)14-8-7-13(9-17)15(18-14)21-11(2)16(19)20/h3-8,11H,1-2H3,(H,19,20).
What are the key properties of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid?
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 298.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 53269793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).