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

C22H19ClN2OS2 — CID 51564397

IUPAC(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)[C@H]1c1ccccc1Cl
InChIInChI=1S/C22H19ClN2OS2/c1-14-20(15(2)26)21(17-10-6-7-11-19(17)23)18(12-24)22(25-14)28-13-27-16-8-4-3-5-9-16/h3-11,21,25H,13H2,1-2H3/t21-/m1/s1
InChIKeySQHRLFWIDJFANG-OAQYLSRUSA-N
MW426.99 g/mol
LogP6.11
Rot. Bonds6

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

(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 51564397) has the molecular formula C22H19ClN2OS2 and a molecular weight of 426.99 g/mol. Its IUPAC name is (4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
PubChem CID51564397
Molecular FormulaC22H19ClN2OS2
Molecular Weight426.99 g/mol
Exact Mass426.06
IUPAC Name(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)[C@H]1c1ccccc1Cl
InChIInChI=1S/C22H19ClN2OS2/c1-14-20(15(2)26)21(17-10-6-7-11-19(17)23)18(12-24)22(25-14)28-13-27-16-8-4-3-5-9-16/h3-11,21,25H,13H2,1-2H3/t21-/m1/s1
InChIKeySQHRLFWIDJFANG-OAQYLSRUSA-N
XLogP6.11
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 51409080
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168
(4R)-5-acetyl-4-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51459628
(4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 27745167
(4R)-5-acetyl-4-(2-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51443702
(4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1378264
(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-sulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 1388320
5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 2862253
benzyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1050735
(4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368017
2-methoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3160940
(4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 28717769

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile (CID 51564397) is (4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)[C@H]1c1ccccc1Cl.
What is the InChIKey of (4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is SQHRLFWIDJFANG-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19ClN2OS2/c1-14-20(15(2)26)21(17-10-6-7-11-19(17)23)18(12-24)22(25-14)28-13-27-16-8-4-3-5-9-16/h3-11,21,25H,13H2,1-2H3/t21-/m1/s1.
What are the key properties of (4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 426.99 g/mol, XLogP of 6.11, 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)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 51564397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).