[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-ethyl-3-methyl-quinoline-4-carboxylate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-ethyl-3-methyl-quinoline-4-carboxylate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 2-ethyl-3-methyl-quinoline-4-carboxylate CAS Name: 2-ethyl-3-methyl-4-quinolinecarboxylic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate Traditional Name: 2-ethyl-3-methyl-cinchoninic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C23H21N3O3S MolecularWeight: 419.49614

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OCC(=O)NC3=C(C=C(C=C3)SC#N)C

Isomeric SMILES

CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OCC(=O)NC3=C(C=C(C=C3)SC#N)C

InChI

InChI=1S/C23H21N3O3S/c1-4-18-15(3)22(17-7-5-6-8-20(17)25-18)23(28)29-12-21(27)26-19-10-9-16(30-13-24)11-14(19)2/h5-11H,4,12H2,1-3H3,(H,26,27)