ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate

C24H20N2O3S — CID 4563714

IUPACethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C24H20N2O3S/c1-2-29-23(28)13-19(27)16-30-24-21(15-25)20(17-9-5-3-6-10-17)14-22(26-24)18-11-7-4-8-12-18/h3-12,14H,2,13,16H2,1H3
InChIKeyDSRXYARUPYUHQG-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.90
Rot. Bonds8

About ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate

ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate (PubChem CID 4563714) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
PubChem CID4563714
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Nameethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C24H20N2O3S/c1-2-29-23(28)13-19(27)16-30-24-21(15-25)20(17-9-5-3-6-10-17)14-22(26-24)18-11-7-4-8-12-18/h3-12,14H,2,13,16H2,1H3
InChIKeyDSRXYARUPYUHQG-UHFFFAOYSA-N
XLogP4.90
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

isopropyl 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetate
CID 1951125
Ethyl 4-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanylbutanoate
CID 1998920
2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
CID 946998
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
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
2-((3-Cyano-4,6-diphenylpyridin-2-yl)thio)acetic acid
CID 753550
3-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-propionic acid
CID 1132561
4-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-3-oxo-butyric acid methyl ester
CID 645576
(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetic acid cyclohexyl ester
CID 651334
4-(3-Cyano-6-methyl-quinolin-2-ylsulfanyl)-3-oxo-butyric acid ethyl ester
CID 653094

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate (CID 4563714) is ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The InChIKey is DSRXYARUPYUHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-2-29-23(28)13-19(27)16-30-24-21(15-25)20(17-9-5-3-6-10-17)14-22(26-24)18-11-7-4-8-12-18/h3-12,14H,2,13,16H2,1H3.
What are the key properties of ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate has a molecular weight of 416.50 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 4563714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).