[2-oxidanylidene-2-(pentan-3-ylamino)ethyl] 9,10,10-tris(oxidanylidene)thioxanthene-3-carboxylate

Systemtic Name: [2-oxidanylidene-2-(pentan-3-ylamino)ethyl] 9,10,10-tris(oxidanylidene)thioxanthene-3-carboxylate Openeye Name: [2-(1-ethylpropylamino)-2-oxo-ethyl] 9,10,10-trioxothioxanthene-3-carboxylate CAS Name: 9,10,10-trioxo-3-thioxanthenecarboxylic acid [2-oxo-2-(pentan-3-ylamino)ethyl] ester IUPAC Name: [2-oxo-2-(pentan-3-ylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate Traditional Name: 9,10,10-triketothioxanthene-3-carboxylic acid [2-(1-ethylpropylamino)-2-keto-ethyl] ester Formula: C21H21NO6S MolecularWeight: 415.45954

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)NC(=O)COC(=O)C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3S2(=O)=O

Isomeric SMILES

CCC(CC)NC(=O)COC(=O)C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3S2(=O)=O

InChI

InChI=1S/C21H21NO6S/c1-3-14(4-2)22-19(23)12-28-21(25)13-9-10-16-18(11-13)29(26,27)17-8-6-5-7-15(17)20(16)24/h5-11,14H,3-4,12H2,1-2H3,(H,22,23)