[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-methylquinoline-4-carboxylate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-methylquinoline-4-carboxylate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 2-methylquinoline-4-carboxylate CAS Name: 2-methyl-4-quinolinecarboxylic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate Traditional Name: 2-methylcinchoninic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C22H19N3O3S MolecularWeight: 405.46956

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)C)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)C)C)SC#N

InChI

InChI=1S/C22H19N3O3S/c1-13-8-16(29-12-23)9-14(2)21(13)25-20(26)11-28-22(27)18-10-15(3)24-19-7-5-4-6-17(18)19/h4-10H,11H2,1-3H3,(H,25,26)