[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] 2-methylquinoline-4-carboxylate CAS Name: 2-methyl-4-quinolinecarboxylic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate Traditional Name: 2-methylcinchoninic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C22H22N2O3S MolecularWeight: 394.48668

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=CC=CC=C2C(=C1)C(=O)OCC(=O)NCCSCC3=CC=CC=C3

Isomeric SMILES

CC1=NC2=CC=CC=C2C(=C1)C(=O)OCC(=O)NCCSCC3=CC=CC=C3

InChI

InChI=1S/C22H22N2O3S/c1-16-13-19(18-9-5-6-10-20(18)24-16)22(26)27-14-21(25)23-11-12-28-15-17-7-3-2-4-8-17/h2-10,13H,11-12,14-15H2,1H3,(H,23,25)