5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile

C19H18N2O3S — CID 10831981

IUPAC5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(SCC(C)=O)nc(C)c2C(C)=O)cc1
InChIInChI=1S/C19H18N2O3S/c1-11(22)10-25-19-16(9-20)18(17(13(3)23)12(2)21-19)14-5-7-15(24-4)8-6-14/h5-8H,10H2,1-4H3
InChIKeyPYWDKOBXTPMPSA-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.82
Rot. Bonds6

About 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile

5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile (PubChem CID 10831981) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile
PubChem CID10831981
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(SCC(C)=O)nc(C)c2C(C)=O)cc1
InChIInChI=1S/C19H18N2O3S/c1-11(22)10-25-19-16(9-20)18(17(13(3)23)12(2)21-19)14-5-7-15(24-4)8-6-14/h5-8H,10H2,1-4H3
InChIKeyPYWDKOBXTPMPSA-UHFFFAOYSA-N
XLogP3.82
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile
CID 1229645
2-[[5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 10983220
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 45032127
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 1050499
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide
CID 45032130
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740016
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 45032134
2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739426
2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739843

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile (CID 10831981) is 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile is COc1ccc(-c2c(C#N)c(SCC(C)=O)nc(C)c2C(C)=O)cc1.
What is the InChIKey of 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is PYWDKOBXTPMPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-11(22)10-25-19-16(9-20)18(17(13(3)23)12(2)21-19)14-5-7-15(24-4)8-6-14/h5-8H,10H2,1-4H3.
What are the key properties of 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile?
5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 354.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 10831981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).