4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile

C15H16N2O3S — CID 75827540

IUPAC4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile
SMILESCOc1ccc(OC)c(C2CC(=O)N=C(SC)C2C#N)c1
InChIInChI=1S/C15H16N2O3S/c1-19-9-4-5-13(20-2)11(6-9)10-7-14(18)17-15(21-3)12(10)8-16/h4-6,10,12H,7H2,1-3H3
InChIKeyKKTFMNOUVJHDIK-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.62
Rot. Bonds3

About 4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile

4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile (PubChem CID 75827540) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile
PubChem CID75827540
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile
SMILESCOc1ccc(OC)c(C2CC(=O)N=C(SC)C2C#N)c1
InChIInChI=1S/C15H16N2O3S/c1-19-9-4-5-13(20-2)11(6-9)10-7-14(18)17-15(21-3)12(10)8-16/h4-6,10,12H,7H2,1-3H3
InChIKeyKKTFMNOUVJHDIK-UHFFFAOYSA-N
XLogP2.62
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 8607025
4-(2,5-dimethoxyphenyl)-3-propan-2-ylpiperidine-2,6-dione
CID 79310292
trans-(1R,2S)-2-(2,5-dimethoxyphenyl)cyclohexan-1-ol
CID 6994758
1-[(1R,2S)-2-(2,5-dimethoxyphenyl)cyclopropyl]-N-methylmethanamine
CID 94558417
2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980140
(1R)-1-[(1R,2S)-2-(2,5-dimethoxyphenyl)cyclopropyl]ethanamine
CID 29079123
2-amino-5-(2,5-dimethoxyphenyl)-1,3-thiazol-4-one
CID 71372820
(5S)-5-(2,5-dimethoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622739
(2,5-dimethoxyphenyl)cyanamide
CID 54806316
(2S,3R,5R,6R)-4-(2,5-dimethoxyphenyl)-2,6-diformylpiperidine-3,5-dicarbonitrile
CID 92526553
(1S)-1-[(1S,2R)-2-(2,5-dimethoxyphenyl)cyclopropyl]ethanol
CID 124552575
4-(2,5-dimethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2852981

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile (CID 75827540) is 4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile is COc1ccc(OC)c(C2CC(=O)N=C(SC)C2C#N)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile?
The InChIKey is KKTFMNOUVJHDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-19-9-4-5-13(20-2)11(6-9)10-7-14(18)17-15(21-3)12(10)8-16/h4-6,10,12H,7H2,1-3H3.
What are the key properties of 4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile?
4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile has a molecular weight of 304.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-4,5-dihydro-3H-pyridine-3-carbonitrile is sourced from PubChem (CID 75827540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).