ethyl 2-ethyl-4-[[9,10,10-tris(oxidanylidene)thioxanthen-3-yl]carbonylamino]-1H-1,5-benzodiazepine-3-carboxylate

Systemtic Name: ethyl 2-ethyl-4-[[9,10,10-tris(oxidanylidene)thioxanthen-3-yl]carbonylamino]-1H-1,5-benzodiazepine-3-carboxylate Openeye Name: ethyl 2-ethyl-4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate CAS Name: 2-ethyl-4-[[oxo-(9,10,10-trioxo-3-thioxanthenyl)methyl]amino]-1H-1,5-benzodiazepine-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-ethyl-4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate Traditional Name: 2-ethyl-4-[(9,10,10-triketothioxanthene-3-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylic acid ethyl ester Formula: C28H23N3O6S MolecularWeight: 529.56372

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=NC2=CC=CC=C2N1)NC(=O)C3=CC4=C(C=C3)C(=O)C5=CC=CC=C5S4(=O)=O)C(=O)OCC

Isomeric SMILES

CCC1=C(C(=NC2=CC=CC=C2N1)NC(=O)C3=CC4=C(C=C3)C(=O)C5=CC=CC=C5S4(=O)=O)C(=O)OCC

InChI

InChI=1S/C28H23N3O6S/c1-3-19-24(28(34)37-4-2)26(30-21-11-7-6-10-20(21)29-19)31-27(33)16-13-14-18-23(15-16)38(35,36)22-12-8-5-9-17(22)25(18)32/h5-15,29H,3-4H2,1-2H3,(H,30,31,33)