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

C17H17ClN2OS — CID 717116

IUPAC(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCCSC1=C(C#N)[C@H](c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1
InChIInChI=1S/C17H17ClN2OS/c1-4-22-17-14(9-19)16(12-5-7-13(18)8-6-12)15(11(3)21)10(2)20-17/h5-8,16,20H,4H2,1-3H3/t16-/m0/s1
InChIKeyPAYBIHXAGZQYSL-INIZCTEOSA-N
MW332.86 g/mol
LogP4.38
Rot. Bonds4

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

(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 717116) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is (4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID717116
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCCSC1=C(C#N)[C@H](c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1
InChIInChI=1S/C17H17ClN2OS/c1-4-22-17-14(9-19)16(12-5-7-13(18)8-6-12)15(11(3)21)10(2)20-17/h5-8,16,20H,4H2,1-3H3/t16-/m0/s1
InChIKeyPAYBIHXAGZQYSL-INIZCTEOSA-N
XLogP4.38
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 28868801
(4R)-5-acetyl-2-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357829
(4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 6595236
4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1046456
(4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357827
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
(4R)-5-acetyl-4-(2-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51443702
2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 51500469
(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1357736
(4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 27745167
5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2833752
(4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 1357682

Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile (CID 717116) is (4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile is CCSC1=C(C#N)[C@H](c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1.
What is the InChIKey of (4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is PAYBIHXAGZQYSL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-4-22-17-14(9-19)16(12-5-7-13(18)8-6-12)15(11(3)21)10(2)20-17/h5-8,16,20H,4H2,1-3H3/t16-/m0/s1.
What are the key properties of (4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 332.86 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 717116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).