methyl 3-chloranyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]carbothioylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]carbothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[[4-(4-nitrophenyl)piperazine-1-carbothioyl]amino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[4-(4-nitrophenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[[4-(4-nitrophenyl)piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[[4-(4-nitrophenyl)piperazine-1-carbothioyl]amino]benzothiophene-2-carboxylic acid methyl ester Formula: C21H19ClN4O4S2 MolecularWeight: 490.98296

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-])Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-])Cl

InChI

InChI=1S/C21H19ClN4O4S2/c1-30-20(27)19-18(22)16-7-2-13(12-17(16)32-19)23-21(31)25-10-8-24(9-11-25)14-3-5-15(6-4-14)26(28)29/h2-7,12H,8-11H2,1H3,(H,23,31)