EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:115681 - 3-(4-ethoxyanilino)-3-mercapto-1-(4-methyl-3-nitrophenyl)-2-(1-pyridin-1-iumyl)-2-propen-1-one

ChEBI IDCHEBI:115681
ChEBI Name3-(4-ethoxyanilino)-3-mercapto-1-(4-methyl-3-nitrophenyl)-2-(1-pyridin-1-iumyl)-2-propen-1-one
Stars
DownloadsMolfile
FormulaC23H22N3O4S
Net Charge+1
Average Mass436.513
Monoisotopic Mass436.13255
SMILESCCOc1ccc(NC(S)=C(C(=O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-3-30-19-11-9-18(10-12-19)24-23(31)21(25-13-5-4-6-14-25)22(27)17-8-7-16(2)20(15-17)26(28)29/h4-15H,3H2,1-2H3,(H-,24,27,31)/p+1
InChIKeyUMYVGHMKCQMLTG-UHFFFAOYSA-O
ChEBI Ontology
Outgoing Relation(s)
3-(4-ethoxyanilino)-3-mercapto-1-(4-methyl-3-nitrophenyl)-2-(1-pyridin-1-iumyl)-2-propen-1-one (CHEBI:115681) is a C-nitro compound (CHEBI:35716)
Manual XrefsDatabases
LSM-27138LINCS