[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxo-ethyl] 4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid [2-[4-(4-nitrophenyl)-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid [2-keto-2-[4-(4-nitrophenyl)piperazino]ethyl] ester Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C(=CS2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCC2=C(C1)C(=CS2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5S/c25-20(13-29-21(26)18-14-30-19-4-2-1-3-17(18)19)23-11-9-22(10-12-23)15-5-7-16(8-6-15)24(27)28/h5-8,14H,1-4,9-13H2