(4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile

C21H23ClN2O2S — CID 6981592

IUPAC(4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile
SMILESCC(=O)C1C(C)=NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@@H]1CC(C)C
InChIInChI=1S/C21H23ClN2O2S/c1-12(2)9-17-18(10-23)21(24-13(3)20(17)14(4)25)27-11-19(26)15-5-7-16(22)8-6-15/h5-8,12,17,20H,9,11H2,1-4H3/t17-,20?/m0/s1
InChIKeyWVKRAYNDDFUCTR-DIMJTDRSSA-N
MW402.95 g/mol
LogP5.33
Rot. Bonds7

About (4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile

(4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile (PubChem CID 6981592) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is (4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile
PubChem CID6981592
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name(4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile
SMILESCC(=O)C1C(C)=NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@@H]1CC(C)C
InChIInChI=1S/C21H23ClN2O2S/c1-12(2)9-17-18(10-23)21(24-13(3)20(17)14(4)25)27-11-19(26)15-5-7-16(22)8-6-15/h5-8,12,17,20H,9,11H2,1-4H3/t17-,20?/m0/s1
InChIKeyWVKRAYNDDFUCTR-DIMJTDRSSA-N
XLogP5.33
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate
CID 3120786
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 749432
(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile
CID 6935134
(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1357736
2-(4-chlorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43413042
(4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide
CID 6959752
1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylethanone
CID 51889916
(4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile
CID 7458835
2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23771773
4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41019809
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
CID 43812448
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714

Frequently Asked Questions

What is the IUPAC name of (4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile?
The IUPAC name of (4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile (CID 6981592) is (4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile.
What is the SMILES notation for (4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile?
The canonical SMILES for (4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile is CC(=O)C1C(C)=NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@@H]1CC(C)C.
What is the InChIKey of (4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile?
The InChIKey is WVKRAYNDDFUCTR-DIMJTDRSSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-12(2)9-17-18(10-23)21(24-13(3)20(17)14(4)25)27-11-19(26)15-5-7-16(22)8-6-15/h5-8,12,17,20H,9,11H2,1-4H3/t17-,20?/m0/s1.
What are the key properties of (4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile?
(4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile has a molecular weight of 402.95 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 6981592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).