[2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

Systemtic Name: [2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate Openeye Name: [2-(isopentylamino)-2-oxo-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate CAS Name: 2-[(4-cyanophenyl)methylthio]benzoic acid [2-(3-methylbutylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate Traditional Name: 2-[(4-cyanobenzyl)thio]benzoic acid [2-(isoamylamino)-2-keto-ethyl] ester Formula: C22H24N2O3S MolecularWeight: 396.50256

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC(=O)COC(=O)C1=CC=CC=C1SCC2=CC=C(C=C2)C#N

Isomeric SMILES

CC(C)CCNC(=O)COC(=O)C1=CC=CC=C1SCC2=CC=C(C=C2)C#N

InChI

InChI=1S/C22H24N2O3S/c1-16(2)11-12-24-21(25)14-27-22(26)19-5-3-4-6-20(19)28-15-18-9-7-17(13-23)8-10-18/h3-10,16H,11-12,14-15H2,1-2H3,(H,24,25)