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

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-4-phenyl-butanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-oxo-4-phenyl-butanoate CAS Name: 4-oxo-4-phenylbutanoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-oxo-4-phenylbutanoate Traditional Name: 4-keto-4-phenyl-butyric acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N2O4S/c1-14-10-17(28-13-22)11-15(2)21(14)23-19(25)12-27-20(26)9-8-18(24)16-6-4-3-5-7-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,25)