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

C19H21ClN2OS — CID 27745167

IUPAC(4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCCCCSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(C)=O)=C(C)N1
InChIInChI=1S/C19H21ClN2OS/c1-4-5-10-24-19-15(11-21)18(14-8-6-7-9-16(14)20)17(13(3)23)12(2)22-19/h6-9,18,22H,4-5,10H2,1-3H3/t18-/m0/s1
InChIKeyCGMZZAJKYJETHJ-SFHVURJKSA-N
MW360.91 g/mol
LogP5.16
Rot. Bonds6

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

(4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 27745167) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is (4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID27745167
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name(4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCCCCSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(C)=O)=C(C)N1
InChIInChI=1S/C19H21ClN2OS/c1-4-5-10-24-19-15(11-21)18(14-8-6-7-9-16(14)20)17(13(3)23)12(2)22-19/h6-9,18,22H,4-5,10H2,1-3H3/t18-/m0/s1
InChIKeyCGMZZAJKYJETHJ-SFHVURJKSA-N
XLogP5.16
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.91
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 28717769
(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-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
4-(2-chlorophenyl)-5-cyano-2-methyl-N-(2-methylphenyl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 2841326
(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
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1314748

Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (CID 27745167) is (4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is CCCCSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(C)=O)=C(C)N1.
What is the InChIKey of (4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is CGMZZAJKYJETHJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-4-5-10-24-19-15(11-21)18(14-8-6-7-9-16(14)20)17(13(3)23)12(2)22-19/h6-9,18,22H,4-5,10H2,1-3H3/t18-/m0/s1.
What are the key properties of (4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
(4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 360.91 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 27745167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).