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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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