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

C15H11ClN2OS — CID 749432

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11ClN2OS/c1-10-2-3-12(8-17)15(18-10)20-9-14(19)11-4-6-13(16)7-5-11/h2-7H,9H2,1H3
InChIKeyNAPYFXJAKDEMHH-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.89
Rot. Bonds4

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

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 749432) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID749432
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11ClN2OS/c1-10-2-3-12(8-17)15(18-10)20-9-14(19)11-4-6-13(16)7-5-11/h2-7H,9H2,1H3
InChIKeyNAPYFXJAKDEMHH-UHFFFAOYSA-N
XLogP3.89
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723
6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 53290791
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
CID 43812448
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate
CID 2745663
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethylpyridine-3-carbonitrile
CID 22333224
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanamide
CID 21233197
N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide
CID 45032147
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile
CID 43812425
N-(2-bromophenyl)-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetamide
CID 3318729
5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 912239

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile (CID 749432) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile is Cc1ccc(C#N)c(SCC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is NAPYFXJAKDEMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c1-10-2-3-12(8-17)15(18-10)20-9-14(19)11-4-6-13(16)7-5-11/h2-7H,9H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 302.79 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 749432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).