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CHEBI:234534 - 3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]propanoic acid

ChEBI IDCHEBI:234534
ChEBI Name3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]propanoic acid
Stars
ASCII Name3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]propanoic acid
DefinitionA thienotriazolodiazepine that is brotizolam in which the bromo group at position 2 is replaced by a 2-carboxyethyl group. It is a structural analogue of brotizolam.
Last Modified3 July 2025
SubmitterAdnan
DownloadsMolfile
FormulaC18H15ClN4O2S
Net Charge0
Average Mass386.864
Monoisotopic Mass386.06042
SMILESCc1nnc2n1-c1sc(CCC(=O)O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C18H15ClN4O2S/c1-10-21-22-15-9-20-17(12-4-2-3-5-14(12)19)13-8-11(6-7-16(24)25)26-18(13)23(10)15/h2-5,8H,6-7,9H2,1H3,(H,24,25)
InChIKeyPMBAOBLHUHELTG-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
ChEBI Ontology
Outgoing Relation(s)
3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]propanoic acid (CHEBI:234534) has role hapten (CHEBI:59174)
3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]propanoic acid (CHEBI:234534) is a monocarboxylic acid (CHEBI:25384)
3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]propanoic acid (CHEBI:234534) is a monochlorobenzenes (CHEBI:83403)
3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]propanoic acid (CHEBI:234534) is a thienotriazolodiazepine (CHEBI:84232)
IUPAC Name 
3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]propanoic acid
Synonyms  Source
4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic acidChEBI
WE 934ChEBI
WE934ChEBI
WE-934ChEBI
2-(2-carboxylethyl)-4-(2-chlorophenyl)-9-methyl-6H-thieno-[3,2-f][1,2,4]-triazole-[4,3-a][1,4]-diazepineChEBI
desbromo brotizolam 2-propanoic acidChEBI
Registry NumbersSources
CAS:100826-98-0PubChem Compound
Citations