5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile

C21H23ClN2O2S — CID 2854626

IUPAC5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1CC(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/h5-8,12,17,24H,9,11H2,1-4H3
InChIKeyVEWBUIIFPDOYCO-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.12
Rot. Bonds7

About 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile

5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2854626) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile
PubChem CID2854626
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1CC(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/h5-8,12,17,24H,9,11H2,1-4H3
InChIKeyVEWBUIIFPDOYCO-UHFFFAOYSA-N
XLogP5.12
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile (CID 2854626) is 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1CC(C)C.
What is the InChIKey of 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is VEWBUIIFPDOYCO-UHFFFAOYSA-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/h5-8,12,17,24H,9,11H2,1-4H3.
What are the key properties of 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 402.95 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2854626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).