ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate

C18H17N3O3S — CID 2216919

IUPACethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(C)cc(-c2cccnc2)c1C#N
InChIInChI=1S/C18H17N3O3S/c1-3-24-17(23)8-14(22)11-25-18-16(9-19)15(7-12(2)21-18)13-5-4-6-20-10-13/h4-7,10H,3,8,11H2,1-2H3
InChIKeyFGHFJKISBDAIBF-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.94
Rot. Bonds7

About ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate

ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate (PubChem CID 2216919) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate
PubChem CID2216919
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Nameethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(C)cc(-c2cccnc2)c1C#N
InChIInChI=1S/C18H17N3O3S/c1-3-24-17(23)8-14(22)11-25-18-16(9-19)15(7-12(2)21-18)13-5-4-6-20-10-13/h4-7,10H,3,8,11H2,1-2H3
InChIKeyFGHFJKISBDAIBF-UHFFFAOYSA-N
XLogP2.94
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate with MolForge

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Related Compounds

Ethyl 4-(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl-3-oxobutanoate
CID 1963384
4-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-3-oxo-butyric acid methyl ester
CID 645576
4-[(3-Cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester
CID 656090
Ethyl 2-(3-cyano-6-pyridin-4-ylpyridin-2-yl)sulfanylacetate
CID 657961
Ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 658132
methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 973716
Ethyl 4-(3-cyano-6-pyridin-3-ylpyridin-2-yl)sulfanyl-3-oxobutanoate
CID 1850575
2-(Cyanomethylsulfanyl)-6-methyl-4-pyridin-3-ylpyridine-3-carbonitrile
CID 1982375
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
Methyl 2-{[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl}acetate
CID 1475695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate (CID 2216919) is ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc(C)cc(-c2cccnc2)c1C#N.
What is the InChIKey of ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The InChIKey is FGHFJKISBDAIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-3-24-17(23)8-14(22)11-25-18-16(9-19)15(7-12(2)21-18)13-5-4-6-20-10-13/h4-7,10H,3,8,11H2,1-2H3.
What are the key properties of ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate has a molecular weight of 355.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-cyano-6-methyl-4-pyridin-3-yl-2-pyridinyl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 2216919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).