(4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile

C23H17BrCl2N2O2S — CID 6595236

IUPAC(4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C23H17BrCl2N2O2S/c1-12-21(13(2)29)22(14-3-5-15(24)6-4-14)18(10-27)23(28-12)31-11-20(30)17-8-7-16(25)9-19(17)26/h3-9,22,28H,11H2,1-2H3/t22-/m1/s1
InChIKeyOESJGZPJWVXRSA-JOCHJYFZSA-N
MW536.28 g/mol
LogP6.66
Rot. Bonds6

About (4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile

(4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 6595236) has the molecular formula C23H17BrCl2N2O2S and a molecular weight of 536.28 g/mol. Its IUPAC name is (4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID6595236
Molecular FormulaC23H17BrCl2N2O2S
Molecular Weight536.28 g/mol
Exact Mass533.96
IUPAC Name(4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C23H17BrCl2N2O2S/c1-12-21(13(2)29)22(14-3-5-15(24)6-4-14)18(10-27)23(28-12)31-11-20(30)17-8-7-16(25)9-19(17)26/h3-9,22,28H,11H2,1-2H3/t22-/m1/s1
InChIKeyOESJGZPJWVXRSA-JOCHJYFZSA-N
XLogP6.66
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.28
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357827
(4R)-5-acetyl-2-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357829
5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 2862228
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1380386
(4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1378264
(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-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1046456
6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 3968983
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168
(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357837
ethyl 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 28868801

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile (CID 6595236) is (4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is OESJGZPJWVXRSA-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H17BrCl2N2O2S/c1-12-21(13(2)29)22(14-3-5-15(24)6-4-14)18(10-27)23(28-12)31-11-20(30)17-8-7-16(25)9-19(17)26/h3-9,22,28H,11H2,1-2H3/t22-/m1/s1.
What are the key properties of (4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
(4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 536.28 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 6595236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).