[2-oxidanylidene-2-[(phenylmethyl)-propan-2-yl-amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[(phenylmethyl)-propan-2-yl-amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[benzyl(isopropyl)amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-[(phenylmethyl)-propan-2-ylamino]ethyl] ester IUPAC Name: [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[benzyl(isopropyl)amino]-2-keto-ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N(CC1=CC=CC=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC(C)N(CC1=CC=CC=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O5S/c1-14(2)21(12-15-7-5-4-6-8-15)19(23)13-27-20(24)16-9-10-18(28-3)17(11-16)22(25)26/h4-11,14H,12-13H2,1-3H3