(4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile

C23H18Cl2N2O2S — CID 1357827

IUPAC(4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C23H18Cl2N2O2S/c1-13-21(14(2)28)22(15-6-4-3-5-7-15)18(11-26)23(27-13)30-12-20(29)17-9-8-16(24)10-19(17)25/h3-10,22,27H,12H2,1-2H3/t22-/m1/s1
InChIKeyCIKBJGDWXBHKCZ-JOCHJYFZSA-N
MW457.38 g/mol
LogP5.89
Rot. Bonds6

About (4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile

(4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 1357827) has the molecular formula C23H18Cl2N2O2S and a molecular weight of 457.38 g/mol. Its IUPAC name is (4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID1357827
Molecular FormulaC23H18Cl2N2O2S
Molecular Weight457.38 g/mol
Exact Mass456.05
IUPAC Name(4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C23H18Cl2N2O2S/c1-13-21(14(2)28)22(15-6-4-3-5-7-15)18(11-26)23(27-13)30-12-20(29)17-9-8-16(24)10-19(17)25/h3-10,22,27H,12H2,1-2H3/t22-/m1/s1
InChIKeyCIKBJGDWXBHKCZ-JOCHJYFZSA-N
XLogP5.89
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-5-acetyl-2-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357829
(4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 6595236
5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 2862228
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357837
(4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1378264
(4R)-5-acetyl-2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 1357764
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1357924
4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1046456
(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1357736
(4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 51409080

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile (CID 1357827) is (4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is CIKBJGDWXBHKCZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2S/c1-13-21(14(2)28)22(15-6-4-3-5-7-15)18(11-26)23(27-13)30-12-20(29)17-9-8-16(24)10-19(17)25/h3-10,22,27H,12H2,1-2H3/t22-/m1/s1.
What are the key properties of (4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile?
(4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 457.38 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 1357827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).