4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile

C16H14N2OS — CID 1476676

IUPAC4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O
InChIInChI=1S/C16H14N2OS/c1-3-9-18-14(12-7-5-4-6-8-12)10-15(20-2)13(11-17)16(18)19/h3-8,10H,1,9H2,2H3
InChIKeyFPJXUNARZRYUBF-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.29
Rot. Bonds4

About 4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile

4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 1476676) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID1476676
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O
InChIInChI=1S/C16H14N2OS/c1-3-9-18-14(12-7-5-4-6-8-12)10-15(20-2)13(11-17)16(18)19/h3-8,10H,1,9H2,2H3
InChIKeyFPJXUNARZRYUBF-UHFFFAOYSA-N
XLogP3.29
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile (CID 1476676) is 4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O.
What is the InChIKey of 4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is FPJXUNARZRYUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-3-9-18-14(12-7-5-4-6-8-12)10-15(20-2)13(11-17)16(18)19/h3-8,10H,1,9H2,2H3.
What are the key properties of 4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile?
4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 282.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-oxo-6-phenyl-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 1476676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).