2-(pyridin-3-ylcarbonylamino)ethyl 9,10,10-tris(oxidanylidene)thioxanthene-3-carboxylate

Systemtic Name: 2-(pyridin-3-ylcarbonylamino)ethyl 9,10,10-tris(oxidanylidene)thioxanthene-3-carboxylate Openeye Name: 2-(pyridine-3-carbonylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate CAS Name: 9,10,10-trioxo-3-thioxanthenecarboxylic acid 2-[[oxo(3-pyridinyl)methyl]amino]ethyl ester IUPAC Name: 2-(pyridine-3-carbonylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate Traditional Name: 9,10,10-triketothioxanthene-3-carboxylic acid 2-nicotinamidoethyl ester Formula: C22H16N2O6S MolecularWeight: 436.43724

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C(=O)OCCNC(=O)C4=CN=CC=C4

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C(=O)OCCNC(=O)C4=CN=CC=C4

InChI

InChI=1S/C22H16N2O6S/c25-20-16-5-1-2-6-18(16)31(28,29)19-12-14(7-8-17(19)20)22(27)30-11-10-24-21(26)15-4-3-9-23-13-15/h1-9,12-13H,10-11H2,(H,24,26)