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

C17H13ClN2O2S — CID 689505

IUPAC5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C17H13ClN2O2S/c1-10-15(11(2)21)7-13(8-19)17(20-10)23-9-16(22)12-3-5-14(18)6-4-12/h3-7H,9H2,1-2H3
InChIKeyBRRZLTCZTIHYCA-UHFFFAOYSA-N
MW344.82 g/mol
LogP4.09
Rot. Bonds5

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

5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 689505) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID689505
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C17H13ClN2O2S/c1-10-15(11(2)21)7-13(8-19)17(20-10)23-9-16(22)12-3-5-14(18)6-4-12/h3-7H,9H2,1-2H3
InChIKeyBRRZLTCZTIHYCA-UHFFFAOYSA-N
XLogP4.09
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile (CID 689505) is 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc1C.
What is the InChIKey of 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is BRRZLTCZTIHYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c1-10-15(11(2)21)7-13(8-19)17(20-10)23-9-16(22)12-3-5-14(18)6-4-12/h3-7H,9H2,1-2H3.
What are the key properties of 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 344.82 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 689505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).