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

Systemtic Name: ethyl 2-[[4-(4-nitrophenyl)piperazin-1-yl]carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[[4-(4-nitrophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(4-nitrophenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[[4-(4-nitrophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[4-(4-nitrophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C22H26N4O4S2 MolecularWeight: 474.59624

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H26N4O4S2/c1-2-30-21(27)19-17-5-3-4-6-18(17)32-20(19)23-22(31)25-13-11-24(12-14-25)15-7-9-16(10-8-15)26(28)29/h7-10H,2-6,11-14H2,1H3,(H,23,31)