ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate

C22H25ClN2O3S — CID 3120786

IUPACethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1CC(C)C
InChIInChI=1S/C22H25ClN2O3S/c1-5-28-22(27)20-14(4)25-21(18(11-24)17(20)10-13(2)3)29-12-19(26)15-6-8-16(23)9-7-15/h6-9,13,17,25H,5,10,12H2,1-4H3
InChIKeyKAXAEXCEEATYFA-UHFFFAOYSA-N
MW432.97 g/mol
LogP5.09
Rot. Bonds8

About ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate

ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 3120786) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID3120786
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Nameethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1CC(C)C
InChIInChI=1S/C22H25ClN2O3S/c1-5-28-22(27)20-14(4)25-21(18(11-24)17(20)10-13(2)3)29-12-19(26)15-6-8-16(23)9-7-15/h6-9,13,17,25H,5,10,12H2,1-4H3
InChIKeyKAXAEXCEEATYFA-UHFFFAOYSA-N
XLogP5.09
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.97
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Related Compounds

ethyl (4R)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1398520
(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1357736
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)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile
CID 6981592
ethyl (4R)-5-cyano-4-(4-methoxycarbonylphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1003309
diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 90371743
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 4921927
ethyl 4-[[(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
CID 98232731
prop-2-enyl (4S)-5-cyano-2-methyl-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28559856
(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 ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate (CID 3120786) is ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1CC(C)C.
What is the InChIKey of ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is KAXAEXCEEATYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-5-28-22(27)20-14(4)25-21(18(11-24)17(20)10-13(2)3)29-12-19(26)15-6-8-16(23)9-7-15/h6-9,13,17,25H,5,10,12H2,1-4H3.
What are the key properties of ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 432.97 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3120786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).