2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C19H20N2O2S — CID 683644

IUPAC2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCC(=O)c2ccc(C)cc2C)c1C#N
InChIInChI=1S/C19H20N2O2S/c1-12-5-6-16(13(2)7-12)18(22)11-24-19-17(9-20)15(10-23-4)8-14(3)21-19/h5-8H,10-11H2,1-4H3
InChIKeyFJJWPUDCNHYCEE-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.00
Rot. Bonds6

About 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 683644) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID683644
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCC(=O)c2ccc(C)cc2C)c1C#N
InChIInChI=1S/C19H20N2O2S/c1-12-5-6-16(13(2)7-12)18(22)11-24-19-17(9-20)15(10-23-4)8-14(3)21-19/h5-8H,10-11H2,1-4H3
InChIKeyFJJWPUDCNHYCEE-UHFFFAOYSA-N
XLogP4.00
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-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 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 683644) is 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(SCC(=O)c2ccc(C)cc2C)c1C#N.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is FJJWPUDCNHYCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-12-5-6-16(13(2)7-12)18(22)11-24-19-17(9-20)15(10-23-4)8-14(3)21-19/h5-8H,10-11H2,1-4H3.
What are the key properties of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 340.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 683644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).