5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile

C16H13ClN2OS — CID 805895

IUPAC5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc(C)c(C(C)=O)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H13ClN2OS/c1-9-14(10(2)20)15(11-4-6-12(17)7-5-11)13(8-18)16(19-9)21-3/h4-7H,1-3H3
InChIKeyHWZCXNCHLWIYST-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.51
Rot. Bonds3

About 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile

5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 805895) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID805895
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc(C)c(C(C)=O)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H13ClN2OS/c1-9-14(10(2)20)15(11-4-6-12(17)7-5-11)13(8-18)16(19-9)21-3/h4-7H,1-3H3
InChIKeyHWZCXNCHLWIYST-UHFFFAOYSA-N
XLogP4.51
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile (CID 805895) is 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile is CSc1nc(C)c(C(C)=O)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is HWZCXNCHLWIYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-9-14(10(2)20)15(11-4-6-12(17)7-5-11)13(8-18)16(19-9)21-3/h4-7H,1-3H3.
What are the key properties of 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile?
5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 316.81 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 805895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).