methyl 3-[(5-nitro-2-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate

Systemtic Name: methyl 3-[(5-nitro-2-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(5-nitro-2-pyrrolidin-1-yl-benzoyl)carbamothioylamino]benzoate CAS Name: 3-[[[[[5-nitro-2-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-[4-(phenylmethyl)-1-piperazinyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(5-nitro-2-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-(4-benzylpiperazino)-3-[(5-nitro-2-pyrrolidino-benzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C31H34N6O5S MolecularWeight: 602.70386

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCCC5

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=S)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCCC5

InChI

InChI=1S/C31H34N6O5S/c1-42-30(39)23-9-11-28(36-17-15-34(16-18-36)21-22-7-3-2-4-8-22)26(19-23)32-31(43)33-29(38)25-20-24(37(40)41)10-12-27(25)35-13-5-6-14-35/h2-4,7-12,19-20H,5-6,13-18,21H2,1H3,(H2,32,33,38,43)