EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:189514 - Methyl 4-{2-cyano-2-[(4-methylphenyl)sulfonyl]vinyl}-2,5-dimethyl-1h-pyrrole-3-carboxylate

ChEBI IDCHEBI:189514
ChEBI NameMethyl 4-{2-cyano-2-[(4-methylphenyl)sulfonyl]vinyl}-2,5-dimethyl-1h-pyrrole-3-carboxylate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H18N2O4S
Net Charge0
Average Mass358.419
Monoisotopic Mass358.09873
SMILESCOC(=O)c1c(C)nc(C)c1C=C(C#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18N2O4S/c1-11-5-7-14(8-6-11)25(22,23)15(10-19)9-16-12(2)20-13(3)17(16)18(21)24-4/h5-9,20H,1-4H3
InChIKeyFUWFYOBIXNVJAA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) leaf sheath (BTO:0005094) MetaboLights (MTBLS3518)
ChEBI Ontology
Outgoing Relation(s)
Methyl 4-{2-cyano-2-[(4-methylphenyl)sulfonyl]vinyl}-2,5-dimethyl-1h-pyrrole-3-carboxylate (CHEBI:189514) is a sulfonic acid derivative (CHEBI:33552)
IUPAC Name 
methyl 4-[2-cyano-2-(4-methylphenyl)sulonylethenyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
Manual XrefsDatabases
2100812ChemSpider