[2-[(3,4-dimethoxyphenyl)methyl-ethyl-amino]-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [2-[(3,4-dimethoxyphenyl)methyl-ethyl-amino]-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [2-[(3,4-dimethoxyphenyl)methyl-ethyl-amino]-2-oxo-ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-[ethyl(veratryl)amino]-2-keto-ethyl] ester Formula: C22H22N2O7S MolecularWeight: 458.48428

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22N2O7S/c1-4-23(12-14-5-7-17(29-2)18(9-14)30-3)21(25)13-31-22(26)20-11-15-10-16(24(27)28)6-8-19(15)32-20/h5-11H,4,12-13H2,1-3H3