CHEBI:92343 - 4-cyanobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-cyanobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
ChEBI ID CHEBI:92343
Stars This entity has been manually annotated by a third party.
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Formula C19H13N3O4S
Net Charge 0
Average Mass 379.391
Monoisotopic Mass 379.06268
InChI InChI=1S/C19H13N3O4S/c1-12-6-7-21-19(22-12)27-11-15-8-16(23)17(10-25-15)26-18(24)14-4-2-13(9-20)3-5-14/h2-8,10H,11H2,1H3
InChIKey DMHSYFVBDUAXLD-UHFFFAOYSA-N
SMILES CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)C#N
ChEBI Ontology
Outgoing 4-cyanobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester (CHEBI:92343) is a benzoate ester (CHEBI:36054)
Manual Xref Database
LSM-2418 LINCS
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