tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate

C20H22ClN3O3S — CID 6968958

IUPACtert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate
SMILESCC1=NC(SCC(N)=O)=C(C#N)[C@H](c2ccc(Cl)cc2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C20H22ClN3O3S/c1-11-16(19(26)27-20(2,3)4)17(12-5-7-13(21)8-6-12)14(9-22)18(24-11)28-10-15(23)25/h5-8,16-17H,10H2,1-4H3,(H2,23,25)/t16?,17-/m0/s1
InChIKeyVZXBDENSKZDCSU-DJNXLDHESA-N
MW419.93 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate

tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 6968958) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate
PubChem CID6968958
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Nametert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate
SMILESCC1=NC(SCC(N)=O)=C(C#N)[C@H](c2ccc(Cl)cc2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C20H22ClN3O3S/c1-11-16(19(26)27-20(2,3)4)17(12-5-7-13(21)8-6-12)14(9-22)18(24-11)28-10-15(23)25/h5-8,16-17H,10H2,1-4H3,(H2,23,25)/t16?,17-/m0/s1
InChIKeyVZXBDENSKZDCSU-DJNXLDHESA-N
XLogP3.81
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-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

2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide
CID 7119556
(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile
CID 6935134
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate
CID 5065819
ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 4305832
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714
methyl (3R,4R)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1389946
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 69442733
methyl (3S)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456588
ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
CID 7736585
(4R)-3-acetyl-6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)-3,4-dihydropyridine-5-carbonitrile
CID 6981592
ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
CID 78444362
methyl (3R,4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42485967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate (CID 6968958) is tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate is CC1=NC(SCC(N)=O)=C(C#N)[C@H](c2ccc(Cl)cc2)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is VZXBDENSKZDCSU-DJNXLDHESA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-11-16(19(26)27-20(2,3)4)17(12-5-7-13(21)8-6-12)14(9-22)18(24-11)28-10-15(23)25/h5-8,16-17H,10H2,1-4H3,(H2,23,25)/t16?,17-/m0/s1.
What are the key properties of tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate?
tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 419.93 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 6968958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).