CHEBI:123414 - 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester
ChEBI ID CHEBI:123414
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C15H18N2O3S
Net Charge 0
Average Mass 306.382
Monoisotopic Mass 306.10381
InChI InChI=1S/C15H18N2O3S/c1-9(2)20-14(19)6-12(18)8-21-15-13(7-16)10(3)5-11(4)17-15/h5,9H,6,8H2,1-4H3
InChIKey OKMAODFZGKOCAH-UHFFFAOYSA-N
SMILES CC1=CC(=NC(=C1C#N)SCC(=O)CC(=O)OC(C)C)C
ChEBI Ontology
Outgoing 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester (CHEBI:123414) is a aryl sulfide (CHEBI:35683)
4-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester (CHEBI:123414) is a isopropyl ester (CHEBI:35725)
Manual Xref Database
LSM-34856 LINCS
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Last Modified
09 March 2018