methyl 4-morpholin-4-yl-3-[(3-nitrophenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-morpholin-4-yl-3-[(3-nitrophenyl)carbonylcarbamothioylamino]benzoate Openeye Name: methyl 4-morpholino-3-[(3-nitrobenzoyl)carbamothioylamino]benzoate CAS Name: 4-(4-morpholinyl)-3-[[[[(3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-morpholin-4-yl-3-[(3-nitrobenzoyl)carbamothioylamino]benzoate Traditional Name: 4-morpholino-3-[(3-nitrobenzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C20H20N4O6S MolecularWeight: 444.461

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O6S/c1-29-19(26)14-5-6-17(23-7-9-30-10-8-23)16(12-14)21-20(31)22-18(25)13-3-2-4-15(11-13)24(27)28/h2-6,11-12H,7-10H2,1H3,(H2,21,22,25,31)