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

C17H15ClN2O2S — CID 682943

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C17H15ClN2O2S/c1-11-7-13(9-22-2)15(8-19)17(20-11)23-10-16(21)12-3-5-14(18)6-4-12/h3-7H,9-10H2,1-2H3
InChIKeyLKMMOJAWSODQQH-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.04
Rot. Bonds6

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

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 682943) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID682943
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C17H15ClN2O2S/c1-11-7-13(9-22-2)15(8-19)17(20-11)23-10-16(21)12-3-5-14(18)6-4-12/h3-7H,9-10H2,1-2H3
InChIKeyLKMMOJAWSODQQH-UHFFFAOYSA-N
XLogP4.04
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 2055113
2-((2-Chlorobenzyl)thio)-4-(methoxymethyl)-6-methylnicotinonitrile
CID 708959
2-[2-(2,4-Dichloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinonitrile
CID 1416207
6-(4-Chlorophenyl)-2-{[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl}nicotinonitrile
CID 4460950
Ethyl 3-cyano-6-methyl-2-(phenylthio)isonicotinate
CID 2743024
N-(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}ethyl)-N,N-dimethyl-2-oxo-2-phenylethanaminium
CID 16187524
Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate
CID 2726219
2-[2-(2,4-Difluoro-phenyl)-2-oxo-ethylsulfanyl]-4-methoxymethyl-6-methyl-nicotinonitrile
CID 588243
2-{[2-(3,4-Dichlorophenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylnicotinonitrile
CID 1047162
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1039996
2-(2-(4-Chlorophenyl)-2-oxoethylthio)-6-(dimethoxymethyl)nicotinonitrile
CID 2745234
Methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate
CID 2745663

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 682943) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is LKMMOJAWSODQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-11-7-13(9-22-2)15(8-19)17(20-11)23-10-16(21)12-3-5-14(18)6-4-12/h3-7H,9-10H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 346.84 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 682943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).