tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate

C28H30ClN3O3S — CID 5065819

IUPACtert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESC=C1NC(SCC(=O)Nc2cccc(C)c2C)=C(C#N)C(c2ccc(Cl)cc2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C28H30ClN3O3S/c1-16-8-7-9-22(17(16)2)32-23(33)15-36-26-21(14-30)25(19-10-12-20(29)13-11-19)24(18(3)31-26)27(34)35-28(4,5)6/h7-13,24-25,31H,3,15H2,1-2,4-6H3,(H,32,33)
InChIKeyFZVWCJKVAKONRL-UHFFFAOYSA-N
MW524.09 g/mol
LogP6.22
Rot. Bonds6

About tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate

tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 5065819) has the molecular formula C28H30ClN3O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID5065819
Molecular FormulaC28H30ClN3O3S
Molecular Weight524.09 g/mol
Exact Mass523.17
IUPAC Nametert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESC=C1NC(SCC(=O)Nc2cccc(C)c2C)=C(C#N)C(c2ccc(Cl)cc2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C28H30ClN3O3S/c1-16-8-7-9-22(17(16)2)32-23(33)15-36-26-21(14-30)25(19-10-12-20(29)13-11-19)24(18(3)31-26)27(34)35-28(4,5)6/h7-13,24-25,31H,3,15H2,1-2,4-6H3,(H,32,33)
InChIKeyFZVWCJKVAKONRL-UHFFFAOYSA-N
XLogP6.22
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate
CID 6968958
2-[[(4S)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7391974
methyl (3S,4R)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42485962
(4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 51500396
ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190825
benzyl (4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220812
methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988723
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
N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1315413
2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518790
2-[[(4R)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518766
methyl 6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3753408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of 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) is tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate is C=C1NC(SCC(=O)Nc2cccc(C)c2C)=C(C#N)C(c2ccc(Cl)cc2)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is FZVWCJKVAKONRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3S/c1-16-8-7-9-22(17(16)2)32-23(33)15-36-26-21(14-30)25(19-10-12-20(29)13-11-19)24(18(3)31-26)27(34)35-28(4,5)6/h7-13,24-25,31H,3,15H2,1-2,4-6H3,(H,32,33).
What are the key properties of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate?
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 524.09 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 5065819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).