5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile

C18H16N2O3S — CID 912239

IUPAC5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(C)c(C(C)=O)cc2C#N)cc1
InChIInChI=1S/C18H16N2O3S/c1-11-16(12(2)21)8-14(9-19)18(20-11)24-10-17(22)13-4-6-15(23-3)7-5-13/h4-8H,10H2,1-3H3
InChIKeyPZNNIUIYUNLGTE-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.45
Rot. Bonds6

About 5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile

5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 912239) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID912239
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(C)c(C(C)=O)cc2C#N)cc1
InChIInChI=1S/C18H16N2O3S/c1-11-16(12(2)21)8-14(9-19)18(20-11)24-10-17(22)13-4-6-15(23-3)7-5-13/h4-8H,10H2,1-3H3
InChIKeyPZNNIUIYUNLGTE-UHFFFAOYSA-N
XLogP3.45
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethylpyridine-3-carbonitrile
CID 22333224
5-acetyl-2-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 2325784
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 18171823
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile
CID 865645
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473
tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 728682
5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile
CID 912275
6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 3207581
ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 18194716
4-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzamide
CID 2216906
methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate
CID 1471657
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 18201846

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile (CID 912239) is 5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile is COc1ccc(C(=O)CSc2nc(C)c(C(C)=O)cc2C#N)cc1.
What is the InChIKey of 5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is PZNNIUIYUNLGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-16(12(2)21)8-14(9-19)18(20-11)24-10-17(22)13-4-6-15(23-3)7-5-13/h4-8H,10H2,1-3H3.
What are the key properties of 5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 340.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 912239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).