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CHEBI:91012 - N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide

ChEBI IDCHEBI:91012
ChEBI NameN-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
Stars
ASCII NameN-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
DefinitionA member of the class of enamides obtained by formal condensation of the carboxy group of 2-benzamido-3-phenylprop-2-enoic acid with the aromatic amino group of 2-[(4-aminophenyl)sulfanyl]propanoic acid, the carboxy group of which has also undergone formal condensation with the amino group of 5-chloro-2,4-dimethoxyaniline.
Last Modified7 March 2018
SubmitterSteve
DownloadsMolfile
FormulaC33H30ClN3O5S
Net Charge0
Average Mass616.139
Monoisotopic Mass615.15947
SMILESCOc1cc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)C(=Cc3ccccc3)NC(=O)c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C33H30ClN3O5S/c1-21(31(38)36-27-19-26(34)29(41-2)20-30(27)42-3)43-25-16-14-24(15-17-25)35-33(40)28(18-22-10-6-4-7-11-22)37-32(39)23-12-8-5-9-13-23/h4-21H,1-3H3,(H,35,40)(H,36,38)(H,37,39)
InChIKeyGEUVNHMENLJMGC-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
- DOI (10.1007/s11306-014-0642-1)
- MetaboLights (MTBLS71)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CHEBI:91012) is a aryl sulfide (CHEBI:35683)
N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CHEBI:91012) is a benzamides (CHEBI:22702)
N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CHEBI:91012) is a dimethoxybenzene (CHEBI:51681)
N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CHEBI:91012) is a enamide (CHEBI:51751)
N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CHEBI:91012) is a monochlorobenzenes (CHEBI:83403)
N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CHEBI:91012) is a secondary carboxamide (CHEBI:140325)
N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CHEBI:91012) is a substituted aniline (CHEBI:48975)
IUPAC Name 
N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide