CHEBI:191051 - 6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)-

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ChEBI Name 6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)-
ChEBI ID CHEBI:191051
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H22ClN5O2S
Net Charge 0
Average Mass 491.990
Monoisotopic Mass 491.11827
InChI InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1
InChIKey GNMUEVRJHCWKTO-FQEVSTJZSA-N
SMILES ClC1=CC=C(C2=N[C@H](C=3N(C=4SC(=C(C42)C)C)C(=NN3)C)CC(=O)NC5=CC=C(O)C=C5)C=C1
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in INS-1 cell (BTO:0002135). See: MetaboLights Study
ChEBI Ontology
Outgoing 6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)- (CHEBI:191051) is a organonitrogen heterocyclic compound (CHEBI:38101)
6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)- (CHEBI:191051) is a organosulfur heterocyclic compound (CHEBI:38106)
IUPAC Name
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide
Manual Xrefs Databases
6JE PDBeChem
8112374 ChemSpider
D10911 KEGG DRUG
DB15189 KEGG DRUG
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Registry Number Type Source
202590-98-5 CAS Registry Number ChemIDplus