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

Systemtic Name: ethyl 3-[[2-(4-methylpiperidin-1-yl)-5-nitro-phenyl]carbonylcarbamothioylamino]-4-morpholin-4-yl-benzoate Openeye Name: ethyl 3-[[2-(4-methyl-1-piperidyl)-5-nitro-benzoyl]carbamothioylamino]-4-morpholino-benzoate CAS Name: 3-[[[[[2-(4-methyl-1-piperidinyl)-5-nitrophenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(4-morpholinyl)benzoic acid ethyl ester IUPAC Name: ethyl 3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]-4-morpholin-4-ylbenzoate Traditional Name: 3-[[2-(4-methylpiperidino)-5-nitro-benzoyl]thiocarbamoylamino]-4-morpholino-benzoic acid ethyl ester Formula: C27H33N5O6S MolecularWeight: 555.64582

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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-])N4CCC(CC4)C

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCC(CC4)C

InChI

InChI=1S/C27H33N5O6S/c1-3-38-26(34)19-4-6-24(31-12-14-37-15-13-31)22(16-19)28-27(39)29-25(33)21-17-20(32(35)36)5-7-23(21)30-10-8-18(2)9-11-30/h4-7,16-18H,3,8-15H2,1-2H3,(H2,28,29,33,39)