[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-keto-ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(C)NC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)[C@H](C)NC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O5S/c1-4-14-5-7-15(8-6-14)13(2)21-19(23)12-27-20(24)16-9-10-18(28-3)17(11-16)22(25)26/h5-11,13H,4,12H2,1-3H3,(H,21,23)/t13-/m0/s1