[2-oxidanylidene-2-(propan-2-ylcarbamoylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

Systemtic Name: [2-oxidanylidene-2-(propan-2-ylcarbamoylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate Openeye Name: [2-(isopropylcarbamoylamino)-2-oxo-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate CAS Name: 2-[(4-cyanophenyl)methylthio]benzoic acid [2-oxo-2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl] ester IUPAC Name: [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate Traditional Name: 2-[(4-cyanobenzyl)thio]benzoic acid [2-(isopropylcarbamoylamino)-2-keto-ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O4S/c1-14(2)23-21(27)24-19(25)12-28-20(26)17-5-3-4-6-18(17)29-13-16-9-7-15(11-22)8-10-16/h3-10,14H,12-13H2,1-2H3,(H2,23,24,25,27)