(1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl) pyridine-3-carboxylate

Systemtic Name: (1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl) pyridine-3-carboxylate Openeye Name: (1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl) pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid [1,2,3-trimethoxy-10-(methylthio)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl] ester IUPAC Name: (1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl) pyridine-3-carboxylate Traditional Name: nicotinic acid [9-keto-1,2,3-trimethoxy-10-(methylthio)-6,7-dihydro-5H-benzo[a]heptalen-7-yl] ester Formula: C26H25NO6S MolecularWeight: 479.5448

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)OC(=O)C4=CN=CC=C4)OC)OC

Isomeric SMILES

COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)OC(=O)C4=CN=CC=C4)OC)OC

InChI

InChI=1S/C26H25NO6S/c1-30-21-12-15-7-9-20(33-26(29)16-6-5-11-27-14-16)18-13-19(28)22(34-4)10-8-17(18)23(15)25(32-3)24(21)31-2/h5-6,8,10-14,20H,7,9H2,1-4H3