tert-butyl 4-[4-[3-bromanyl-2-(2-oxidanylideneethylsulfanyl)quinolin-4-yl]phenyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[4-[3-bromanyl-2-(2-oxidanylideneethylsulfanyl)quinolin-4-yl]phenyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[4-[3-bromo-2-(2-oxoethylsulfanyl)-4-quinolyl]phenyl]piperazine-1-carboxylate CAS Name: 4-[4-[3-bromo-2-(2-oxoethylthio)-4-quinolinyl]phenyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-[3-bromo-2-(2-oxoethylsulfanyl)quinolin-4-yl]phenyl]piperazine-1-carboxylate Traditional Name: 4-[4-[3-bromo-2-(2-ketoethylthio)-4-quinolyl]phenyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C26H28BrN3O3S MolecularWeight: 542.48782

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)C3=C(C(=NC4=CC=CC=C43)SCC=O)Br

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)C3=C(C(=NC4=CC=CC=C43)SCC=O)Br

InChI

InChI=1S/C26H28BrN3O3S/c1-26(2,3)33-25(32)30-14-12-29(13-15-30)19-10-8-18(9-11-19)22-20-6-4-5-7-21(20)28-24(23(22)27)34-17-16-31/h4-11,16H,12-15,17H2,1-3H3