(2-bromanyl-6-ethoxy-4-morpholin-4-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate

Systemtic Name: (2-bromanyl-6-ethoxy-4-morpholin-4-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate Openeye Name: [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methyl-3,5-dinitro-benzoate CAS Name: 4-methyl-3,5-dinitrobenzoic acid [2-bromo-6-ethoxy-4-[4-morpholinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methyl-3,5-dinitrobenzoate Traditional Name: 4-methyl-3,5-dinitro-benzoic acid [2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] ester Formula: C21H20BrN3O8S MolecularWeight: 554.3678

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C(=S)N2CCOCC2)Br)OC(=O)C3=CC(=C(C(=C3)[N+](=O)[O-])C)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C(=S)N2CCOCC2)Br)OC(=O)C3=CC(=C(C(=C3)[N+](=O)[O-])C)[N+](=O)[O-]

InChI

InChI=1S/C21H20BrN3O8S/c1-3-32-18-11-13(20(34)23-4-6-31-7-5-23)8-15(22)19(18)33-21(26)14-9-16(24(27)28)12(2)17(10-14)25(29)30/h8-11H,3-7H2,1-2H3