ethyl 3-[(5-nitro-2-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate

Systemtic Name: ethyl 3-[(5-nitro-2-piperidin-1-yl-phenyl)carbonylcarbamothioylamino]-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate Openeye Name: ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-nitro-2-(1-piperidyl)benzoyl]carbamothioylamino]benzoate CAS Name: 4-(4-benzoyl-1-piperazinyl)-3-[[[[[5-nitro-2-(1-piperidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-(4-benzoylpiperazin-1-yl)-3-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-(4-benzoylpiperazino)-3-[(5-nitro-2-piperidino-benzoyl)thiocarbamoylamino]benzoic acid ethyl ester Formula: C33H36N6O6S MolecularWeight: 644.74054

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCCCC5

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCCCC5

InChI

InChI=1S/C33H36N6O6S/c1-2-45-32(42)24-11-13-29(37-17-19-38(20-18-37)31(41)23-9-5-3-6-10-23)27(21-24)34-33(46)35-30(40)26-22-25(39(43)44)12-14-28(26)36-15-7-4-8-16-36/h3,5-6,9-14,21-22H,2,4,7-8,15-20H2,1H3,(H2,34,35,40,46)