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

C24H22N2O3S — CID 53269903

IUPAC2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(-c2ccc(OC)cc2)cc(-c2ccc(C)cc2)c1C#N)C(=O)O
InChIInChI=1S/C24H22N2O3S/c1-4-22(24(27)28)30-23-20(14-25)19(16-7-5-15(2)6-8-16)13-21(26-23)17-9-11-18(29-3)12-10-17/h5-13,22H,4H2,1-3H3,(H,27,28)
InChIKeyZBKOTYKGKZZUKG-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.56
Rot. Bonds7

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

2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid (PubChem CID 53269903) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
PubChem CID53269903
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(-c2ccc(OC)cc2)cc(-c2ccc(C)cc2)c1C#N)C(=O)O
InChIInChI=1S/C24H22N2O3S/c1-4-22(24(27)28)30-23-20(14-25)19(16-7-5-15(2)6-8-16)13-21(26-23)17-9-11-18(29-3)12-10-17/h5-13,22H,4H2,1-3H3,(H,27,28)
InChIKeyZBKOTYKGKZZUKG-UHFFFAOYSA-N
XLogP5.56
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic 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

(2R)-2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40599045
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 23917262
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23998161
2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 23831316
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 3125920
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 23998385
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3165904
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3127725
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 23743405
3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 23746053
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanamide
CID 23998167

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid?
The IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid (CID 53269903) is 2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid.
What is the SMILES notation for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid?
The canonical SMILES for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid is CCC(Sc1nc(-c2ccc(OC)cc2)cc(-c2ccc(C)cc2)c1C#N)C(=O)O.
What is the InChIKey of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid?
The InChIKey is ZBKOTYKGKZZUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-4-22(24(27)28)30-23-20(14-25)19(16-7-5-15(2)6-8-16)13-21(26-23)17-9-11-18(29-3)12-10-17/h5-13,22H,4H2,1-3H3,(H,27,28).
What are the key properties of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid?
2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid has a molecular weight of 418.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid is sourced from PubChem (CID 53269903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).