[(2S)-1-[(2,6-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [(2S)-1-[(2,6-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [(1S)-2-(2,6-dimethylanilino)-1-methyl-2-oxo-ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [(1S)-2-(2,6-dimethylanilino)-2-keto-1-methyl-ethyl] ester Formula: C20H18N2O5S MolecularWeight: 398.43232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)NC(=O)C(C)OC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=CC=C1)C)NC(=O)[C@H](C)OC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H18N2O5S/c1-11-5-4-6-12(2)18(11)21-19(23)13(3)27-20(24)17-10-14-9-15(22(25)26)7-8-16(14)28-17/h4-10,13H,1-3H3,(H,21,23)/t13-/m0/s1