methyl 4-(4-ethylpiperazin-1-yl)-3-[[4-(4-methylpiperidin-1-yl)-3-nitro-phenyl]carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-(4-ethylpiperazin-1-yl)-3-[[4-(4-methylpiperidin-1-yl)-3-nitro-phenyl]carbonylcarbamothioylamino]benzoate Openeye Name: methyl 4-(4-ethylpiperazin-1-yl)-3-[[4-(4-methyl-1-piperidyl)-3-nitro-benzoyl]carbamothioylamino]benzoate CAS Name: 4-(4-ethyl-1-piperazinyl)-3-[[[[[4-(4-methyl-1-piperidinyl)-3-nitrophenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-(4-ethylpiperazin-1-yl)-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoate Traditional Name: 4-(4-ethylpiperazino)-3-[[4-(4-methylpiperidino)-3-nitro-benzoyl]thiocarbamoylamino]benzoic acid methyl ester Formula: C28H36N6O5S MolecularWeight: 568.68764

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCC(CC4)C)[N+](=O)[O-]

Isomeric SMILES

CCN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCC(CC4)C)[N+](=O)[O-]

InChI

InChI=1S/C28H36N6O5S/c1-4-31-13-15-33(16-14-31)23-7-6-21(27(36)39-3)17-22(23)29-28(40)30-26(35)20-5-8-24(25(18-20)34(37)38)32-11-9-19(2)10-12-32/h5-8,17-19H,4,9-16H2,1-3H3,(H2,29,30,35,40)