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CHEBI:62604 - 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid

ChEBI IDCHEBI:62604
ChEBI Name4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid
Stars
DefinitionA 2-oxo monocarboxylic acid that is 2-oxobut-3-enoic acid in which one of the methyl hydrogens is substituted by a 3-hydroxy-1-benzothiophen-2-yl group.
Last Modified13 July 2011
SubmitterGareth Owen
DownloadsMolfile
FormulaC12H8O4S
Net Charge0
Average Mass248.259
Monoisotopic Mass248.01433
SMILES[H]C(=CC(=O)C(=O)O)c1sc2ccccc2c1O
InChIInChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)
InChIKeyCSURGFUIIZATMZ-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid (CHEBI:62604) is a 1-benzothiophenes (CHEBI:38836)
4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid (CHEBI:62604) is a 2-oxo monocarboxylic acid (CHEBI:35910)
4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid (CHEBI:62604) is conjugate acid of 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate (CHEBI:35904)
Incoming Relation(s)
cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid (CHEBI:62605) is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid (CHEBI:62604)
trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid (CHEBI:62606) is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid (CHEBI:62604)
4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate (CHEBI:35904) is conjugate base of 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid (CHEBI:62604)
IUPAC Name 
4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid
Registry NumbersSources
Reaxys:1380308Reaxys