[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (3S)-3-phenylbutanoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (3S)-3-phenylbutanoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] (3S)-3-phenylbutanoate CAS Name: (3S)-3-phenylbutanoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate Traditional Name: (3S)-3-phenylbutyric acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C20H20N2O3S MolecularWeight: 368.4494

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)CC(C)C2=CC=CC=C2

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C[C@H](C)C2=CC=CC=C2

InChI

InChI=1S/C20H20N2O3S/c1-14(16-6-4-3-5-7-16)11-20(24)25-12-19(23)22-18-9-8-17(26-13-21)10-15(18)2/h3-10,14H,11-12H2,1-2H3,(H,22,23)/t14-/m0/s1