ethyl 4-(4-ethylpiperazin-1-yl)-3-[(5-nitro-2-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: ethyl 4-(4-ethylpiperazin-1-yl)-3-[(5-nitro-2-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: ethyl 4-(4-ethylpiperazin-1-yl)-3-[(5-nitro-2-pyrrolidin-1-yl-benzoyl)carbamothioylamino]benzoate CAS Name: 4-(4-ethyl-1-piperazinyl)-3-[[[[[5-nitro-2-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-(4-ethylpiperazin-1-yl)-3-[(5-nitro-2-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-(4-ethylpiperazino)-3-[(5-nitro-2-pyrrolidino-benzoyl)thiocarbamoylamino]benzoic acid ethyl ester Formula: C27H34N6O5S MolecularWeight: 554.66106

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OCC)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4

Isomeric SMILES

CCN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OCC)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4

InChI

InChI=1S/C27H34N6O5S/c1-3-30-13-15-32(16-14-30)24-9-7-19(26(35)38-4-2)17-22(24)28-27(39)29-25(34)21-18-20(33(36)37)8-10-23(21)31-11-5-6-12-31/h7-10,17-18H,3-6,11-16H2,1-2H3,(H2,28,29,34,39)