[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [2-oxo-2-[[(1R)-1-(p-tolyl)propyl]amino]ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-keto-2-[[(1R)-1-(p-tolyl)propyl]amino]ethyl] ester Formula: C21H20N2O5S MolecularWeight: 412.4589

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N2O5S/c1-3-17(14-6-4-13(2)5-7-14)22-20(24)12-28-21(25)19-11-15-10-16(23(26)27)8-9-18(15)29-19/h4-11,17H,3,12H2,1-2H3,(H,22,24)/t17-/m1/s1