ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate

C24H19ClN2O3S — CID 2216871

IUPACethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C24H19ClN2O3S/c1-2-30-23(29)12-19(28)15-31-24-21(14-26)20(16-8-10-18(25)11-9-16)13-22(27-24)17-6-4-3-5-7-17/h3-11,13H,2,12,15H2,1H3
InChIKeyMDYYRTUAZYWVPZ-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.56
Rot. Bonds8

About ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate

ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate (PubChem CID 2216871) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate
PubChem CID2216871
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Nameethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C24H19ClN2O3S/c1-2-30-23(29)12-19(28)15-31-24-21(14-26)20(16-8-10-18(25)11-9-16)13-22(27-24)17-6-4-3-5-7-17/h3-11,13H,2,12,15H2,1H3
InChIKeyMDYYRTUAZYWVPZ-UHFFFAOYSA-N
XLogP5.56
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate with MolForge

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Related Compounds

[4-(4-Chloro-phenyl)-3-cyano-6-phenyl-pyridin-2-ylsulfanyl]-acetic acid
CID 1117435
2-[(3-Cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid
CID 3120415
Ethyl 4-(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl-3-oxobutanoate
CID 1963384
4-[(3-Cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester
CID 656090
Ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 658132
Ethyl 4-((6-amino-4-(4-chlorophenyl)-3,5-dicyanopyridin-2-yl)thio)-3-oxobutanoate
CID 658286
4-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-3-oxo-butyric acid ethyl ester
CID 2062261
Ethyl 2-(3-cyano-6-phenyl-2-pyridylthio)propanoate
CID 3156284
Ethyl 4-[(3-cyano-4,6-diphenylpyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 4563714
Ethyl {[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]thio}acetate
CID 1068812
Isopropyl 4-{[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl}-3-oxobutanoate
CID 1721376
Ethyl 2-{[3-cyano-6-(2,4-dimethylphenyl)-4-phenylpyridin-2-YL]sulfanyl}acetate
CID 4332309

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate (CID 2216871) is ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The InChIKey is MDYYRTUAZYWVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-2-30-23(29)12-19(28)15-31-24-21(14-26)20(16-8-10-18(25)11-9-16)13-22(27-24)17-6-4-3-5-7-17/h3-11,13H,2,12,15H2,1H3.
What are the key properties of ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate has a molecular weight of 450.95 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 2216871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).