(4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

C24H24ClN3OS — CID 28717769

IUPAC(4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCCCCSC1=C(C#N)[C@@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C24H24ClN3OS/c1-3-4-14-30-24-19(15-26)22(18-12-8-9-13-20(18)25)21(16(2)27-24)23(29)28-17-10-6-5-7-11-17/h5-13,22,27H,3-4,14H2,1-2H3,(H,28,29)/t22-/m1/s1
InChIKeyUFBUQVPCRVJZAJ-JOCHJYFZSA-N
MW438.00 g/mol
LogP6.21
Rot. Bonds7

About (4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

(4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 28717769) has the molecular formula C24H24ClN3OS and a molecular weight of 438.00 g/mol. Its IUPAC name is (4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID28717769
Molecular FormulaC24H24ClN3OS
Molecular Weight438.00 g/mol
Exact Mass437.13
IUPAC Name(4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCCCCSC1=C(C#N)[C@@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C24H24ClN3OS/c1-3-4-14-30-24-19(15-26)22(18-12-8-9-13-20(18)25)21(16(2)27-24)23(29)28-17-10-6-5-7-11-17/h5-13,22,27H,3-4,14H2,1-2H3,(H,28,29)/t22-/m1/s1
InChIKeyUFBUQVPCRVJZAJ-JOCHJYFZSA-N
XLogP6.21
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.00
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 27745167
(4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98368105
(4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368017
4-(2-chlorophenyl)-5-cyano-2-methyl-N-(2-methylphenyl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 2841326
(4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98367851
(4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1133750
(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98367989
(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368072
4-(2-chlorophenyl)-5-cyano-6-hydroxy-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23995233
(4S)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 98367863
methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 98158824
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368328

Frequently Asked Questions

What is the IUPAC name of (4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 28717769) is (4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CCCCSC1=C(C#N)[C@@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(C)N1.
What is the InChIKey of (4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is UFBUQVPCRVJZAJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24ClN3OS/c1-3-4-14-30-24-19(15-26)22(18-12-8-9-13-20(18)25)21(16(2)27-24)23(29)28-17-10-6-5-7-11-17/h5-13,22,27H,3-4,14H2,1-2H3,(H,28,29)/t22-/m1/s1.
What are the key properties of (4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
(4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 438.00 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 28717769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).