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

C16H15ClN2OS — CID 6935134

IUPAC(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile
SMILESCSC1=C(C#N)[C@H](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/h4-7,14-15H,1-3H3/t14?,15-/m0/s1
InChIKeyPCXRRXOGLSKBOP-LOACHALJSA-N
MW318.83 g/mol
LogP4.20
Rot. Bonds3

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

(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile (PubChem CID 6935134) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is (4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile
PubChem CID6935134
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile
SMILESCSC1=C(C#N)[C@H](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/h4-7,14-15H,1-3H3/t14?,15-/m0/s1
InChIKeyPCXRRXOGLSKBOP-LOACHALJSA-N
XLogP4.20
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide
CID 7853618
tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate
CID 6968958
(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-methylsulfanyl-4-phenyl-3,4-dihydropyridine-3-carboxamide
CID 7220711
(4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile
CID 6981592
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714
(4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile
CID 7458835
(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7458878
(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7336636
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile
CID 86572695
(4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxamide
CID 6998231
ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
CID 7736585

Frequently Asked Questions

What is the IUPAC name of (4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile?
The IUPAC name of (4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile (CID 6935134) is (4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile.
What is the SMILES notation for (4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile?
The canonical SMILES for (4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile is CSC1=C(C#N)[C@H](c2ccc(Cl)cc2)C(C(C)=O)C(C)=N1.
What is the InChIKey of (4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile?
The InChIKey is PCXRRXOGLSKBOP-LOACHALJSA-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/h4-7,14-15H,1-3H3/t14?,15-/m0/s1.
What are the key properties of (4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile?
(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile has a molecular weight of 318.83 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 6935134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).