(phenylmethyl) 4-[4-[2-(2-oxidanylideneethylsulfanyl)quinolin-3-yl]phenyl]piperazine-1-carboxylate

Systemtic Name: (phenylmethyl) 4-[4-[2-(2-oxidanylideneethylsulfanyl)quinolin-3-yl]phenyl]piperazine-1-carboxylate Openeye Name: benzyl 4-[4-[2-(2-oxoethylsulfanyl)-3-quinolyl]phenyl]piperazine-1-carboxylate CAS Name: 4-[4-[2-(2-oxoethylthio)-3-quinolinyl]phenyl]-1-piperazinecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-[4-[2-(2-oxoethylsulfanyl)quinolin-3-yl]phenyl]piperazine-1-carboxylate Traditional Name: 4-[4-[2-(2-ketoethylthio)-3-quinolyl]phenyl]piperazine-1-carboxylic acid benzyl ester Formula: C29H27N3O3S MolecularWeight: 497.60798

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=C(C=C2)C3=CC4=CC=CC=C4N=C3SCC=O)C(=O)OCC5=CC=CC=C5

Isomeric SMILES

C1CN(CCN1C2=CC=C(C=C2)C3=CC4=CC=CC=C4N=C3SCC=O)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C29H27N3O3S/c33-18-19-36-28-26(20-24-8-4-5-9-27(24)30-28)23-10-12-25(13-11-23)31-14-16-32(17-15-31)29(34)35-21-22-6-2-1-3-7-22/h1-13,18,20H,14-17,19,21H2