5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile

C16H15ClN2OS — CID 2841228

IUPAC5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1
InChIInChI=1S/C16H15ClN2OS/c1-9-14(10(2)20)15(11-4-6-12(17)7-5-11)13(8-18)16(19-9)21-3/h4-7,15,19H,1-3H3
InChIKeyROFRUSCQSUWSMA-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.99
Rot. Bonds3

About 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile

5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2841228) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID2841228
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1
InChIInChI=1S/C16H15ClN2OS/c1-9-14(10(2)20)15(11-4-6-12(17)7-5-11)13(8-18)16(19-9)21-3/h4-7,15,19H,1-3H3
InChIKeyROFRUSCQSUWSMA-UHFFFAOYSA-N
XLogP3.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
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-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile (CID 2841228) is 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile is CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1.
What is the InChIKey of 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is ROFRUSCQSUWSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-9-14(10(2)20)15(11-4-6-12(17)7-5-11)13(8-18)16(19-9)21-3/h4-7,15,19H,1-3H3.
What are the key properties of 5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 318.83 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 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-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2841228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).