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CHEBI:84982 - MS-566

ChEBI IDCHEBI:84982
ChEBI NameMS-566
Stars
DefinitionA member of the class of thienotriazolodiazepines that is the methyl ester of [(6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid.
Last Modified3 March 2015
SubmitterSteve
DownloadsMolfile
FormulaC20H19ClN4O2S
Net Charge0
Average Mass414.918
Monoisotopic Mass414.09172
SMILESCOC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m1/s1
InChIKeyGGRCIHACOIMRKY-OAHLLOKOSA-N
ChEBI Ontology
Outgoing Relation(s)
MS-566 (CHEBI:84982) is a methyl ester (CHEBI:25248)
MS-566 (CHEBI:84982) is a monochlorobenzenes (CHEBI:83403)
MS-566 (CHEBI:84982) is a thienotriazolodiazepine (CHEBI:84232)
MS-566 (CHEBI:84982) is enantiomer of MS-417 (CHEBI:83406)
Incoming Relation(s)
MS-417 (CHEBI:83406) is enantiomer of MS-566 (CHEBI:84982)
IUPAC Name 
methyl [(6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Synonym  Source
MS566ChEBI