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

Systemtic Name: ethyl 4-morpholin-4-yl-3-[(5-nitro-2-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: ethyl 4-morpholino-3-[(5-nitro-2-pyrrolidin-1-yl-benzoyl)carbamothioylamino]benzoate CAS Name: 4-(4-morpholinyl)-3-[[[[[5-nitro-2-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-morpholin-4-yl-3-[(5-nitro-2-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-morpholino-3-[(5-nitro-2-pyrrolidino-benzoyl)thiocarbamoylamino]benzoic acid ethyl ester Formula: C25H29N5O6S MolecularWeight: 527.59266

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4

InChI

InChI=1S/C25H29N5O6S/c1-2-36-24(32)17-5-7-22(29-11-13-35-14-12-29)20(15-17)26-25(37)27-23(31)19-16-18(30(33)34)6-8-21(19)28-9-3-4-10-28/h5-8,15-16H,2-4,9-14H2,1H3,(H2,26,27,31,37)