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

Systemtic Name: [2-[(4-ethylphenyl)methyl-methyl-amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(4-ethylphenyl)methyl-methyl-amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[(4-ethylbenzyl)-methyl-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)CN(C)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)CN(C)C(=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)12-21(2)19(23)13-27-20(24)16-9-10-18(28-3)17(11-16)22(25)26/h5-11H,4,12-13H2,1-3H3