2,2,2-tris(chloranyl)ethyl 2-(2-oxidanylideneethylsulfanyl)-3-phenyl-5-piperazin-1-yl-quinoline-4-carboxylate

Systemtic Name: 2,2,2-tris(chloranyl)ethyl 2-(2-oxidanylideneethylsulfanyl)-3-phenyl-5-piperazin-1-yl-quinoline-4-carboxylate Openeye Name: 2,2,2-trichloroethyl 2-(2-oxoethylsulfanyl)-3-phenyl-5-piperazin-1-yl-quinoline-4-carboxylate CAS Name: 2-(2-oxoethylthio)-3-phenyl-5-(1-piperazinyl)-4-quinolinecarboxylic acid 2,2,2-trichloroethyl ester IUPAC Name: 2,2,2-trichloroethyl 2-(2-oxoethylsulfanyl)-3-phenyl-5-piperazin-1-ylquinoline-4-carboxylate Traditional Name: 2-(2-ketoethylthio)-3-phenyl-5-piperazino-cinchoninic acid 2,2,2-trichloroethyl ester Formula: C24H22Cl3N3O3S MolecularWeight: 538.87378

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C2=CC=CC3=NC(=C(C(=C32)C(=O)OCC(Cl)(Cl)Cl)C4=CC=CC=C4)SCC=O

Isomeric SMILES

C1CN(CCN1)C2=CC=CC3=NC(=C(C(=C32)C(=O)OCC(Cl)(Cl)Cl)C4=CC=CC=C4)SCC=O

InChI

InChI=1S/C24H22Cl3N3O3S/c25-24(26,27)15-33-23(32)21-19(16-5-2-1-3-6-16)22(34-14-13-31)29-17-7-4-8-18(20(17)21)30-11-9-28-10-12-30/h1-8,13,28H,9-12,14-15H2