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

C25H23ClN2O2S — CID 1378264

IUPAC(4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2C)=C(C#N)[C@H]1c1ccccc1Cl
InChIInChI=1S/C25H23ClN2O2S/c1-14-9-10-18(15(2)11-14)22(30)13-31-25-20(12-27)24(19-7-5-6-8-21(19)26)23(17(4)29)16(3)28-25/h5-11,24,28H,13H2,1-4H3/t24-/m1/s1
InChIKeyGCMCFMFWKUFSAY-XMMPIXPASA-N
MW450.99 g/mol
LogP5.86
Rot. Bonds6

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

(4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 1378264) has the molecular formula C25H23ClN2O2S and a molecular weight of 450.99 g/mol. Its IUPAC name is (4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID1378264
Molecular FormulaC25H23ClN2O2S
Molecular Weight450.99 g/mol
Exact Mass450.12
IUPAC Name(4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2C)=C(C#N)[C@H]1c1ccccc1Cl
InChIInChI=1S/C25H23ClN2O2S/c1-14-9-10-18(15(2)11-14)22(30)13-31-25-20(12-27)24(19-7-5-6-8-21(19)26)23(17(4)29)16(3)28-25/h5-11,24,28H,13H2,1-4H3/t24-/m1/s1
InChIKeyGCMCFMFWKUFSAY-XMMPIXPASA-N
XLogP5.86
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168
(4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 51409080
(4R)-5-acetyl-4-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51459628
(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 51564397
(4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 27745167
(4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357827
(4R)-5-acetyl-4-(2-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51443702
(4R)-5-acetyl-2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 1357764
(4R)-5-acetyl-2-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357829
5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 2862228
4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 45129218
(4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 6595236

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile (CID 1378264) is (4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2C)=C(C#N)[C@H]1c1ccccc1Cl.
What is the InChIKey of (4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is GCMCFMFWKUFSAY-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23ClN2O2S/c1-14-9-10-18(15(2)11-14)22(30)13-31-25-20(12-27)24(19-7-5-6-8-21(19)26)23(17(4)29)16(3)28-25/h5-11,24,28H,13H2,1-4H3/t24-/m1/s1.
What are the key properties of (4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
(4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 450.99 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 1378264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).