2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid

C21H16N2O2S — CID 143568493

IUPAC2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
SMILESCc1cc(-c2ccccc2)nc(SC(C(=O)O)c2ccccc2)c1C#N
InChIInChI=1S/C21H16N2O2S/c1-14-12-18(15-8-4-2-5-9-15)23-20(17(14)13-22)26-19(21(24)25)16-10-6-3-7-11-16/h2-12,19H,1H3,(H,24,25)
InChIKeyDAINFADNZDQQDE-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.85
Rot. Bonds5

About 2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid

2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid (PubChem CID 143568493) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
PubChem CID143568493
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
SMILESCc1cc(-c2ccccc2)nc(SC(C(=O)O)c2ccccc2)c1C#N
InChIInChI=1S/C21H16N2O2S/c1-14-12-18(15-8-4-2-5-9-15)23-20(17(14)13-22)26-19(21(24)25)16-10-6-3-7-11-16/h2-12,19H,1H3,(H,24,25)
InChIKeyDAINFADNZDQQDE-UHFFFAOYSA-N
XLogP4.85
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-methyl-3-(methylamino)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 143568576
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270237
2-ethylsulfanyl-4-methyl-6-phenylpyridine-3-carbonitrile
CID 4083056
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 3059947
2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 2962037
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270242
2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53269928
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-imino-2-phenylethanimidamide
CID 143568429
(2R)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2-phenylacetamide
CID 7338416
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270249
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile
CID 1475700
2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 58739814

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid (CID 143568493) is 2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid is Cc1cc(-c2ccccc2)nc(SC(C(=O)O)c2ccccc2)c1C#N.
What is the InChIKey of 2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
The InChIKey is DAINFADNZDQQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-14-12-18(15-8-4-2-5-9-15)23-20(17(14)13-22)26-19(21(24)25)16-10-6-3-7-11-16/h2-12,19H,1H3,(H,24,25).
What are the key properties of 2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid has a molecular weight of 360.44 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 143568493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).