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

C17H17ClN2OS2 — CID 51409080

IUPAC(4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCSCSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(C)=O)=C(C)N1
InChIInChI=1S/C17H17ClN2OS2/c1-10-15(11(2)21)16(12-6-4-5-7-14(12)18)13(8-19)17(20-10)23-9-22-3/h4-7,16,20H,9H2,1-3H3/t16-/m0/s1
InChIKeyMPPCYRDBSFFNGR-INIZCTEOSA-N
MW364.92 g/mol
LogP4.68
Rot. Bonds5

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

(4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 51409080) has the molecular formula C17H17ClN2OS2 and a molecular weight of 364.92 g/mol. Its IUPAC name is (4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
PubChem CID51409080
Molecular FormulaC17H17ClN2OS2
Molecular Weight364.92 g/mol
Exact Mass364.05
IUPAC Name(4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCSCSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(C)=O)=C(C)N1
InChIInChI=1S/C17H17ClN2OS2/c1-10-15(11(2)21)16(12-6-4-5-7-14(12)18)13(8-19)17(20-10)23-9-22-3/h4-7,16,20H,9H2,1-3H3/t16-/m0/s1
InChIKeyMPPCYRDBSFFNGR-INIZCTEOSA-N
XLogP4.68
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 54.68
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

(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 51564397
(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
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168
(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
2-methoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3160940
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
(4R)-5-acetyl-2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 1357764
4-(2-chlorophenyl)-5-cyano-2-methyl-N-(2-methylphenyl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 2841326

Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile (CID 51409080) is (4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile is CSCSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(C)=O)=C(C)N1.
What is the InChIKey of (4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is MPPCYRDBSFFNGR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17ClN2OS2/c1-10-15(11(2)21)16(12-6-4-5-7-14(12)18)13(8-19)17(20-10)23-9-22-3/h4-7,16,20H,9H2,1-3H3/t16-/m0/s1.
What are the key properties of (4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
(4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 364.92 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(methylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 51409080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).