(1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl) pyridine-4-carboxylate hydrochloride

Systemtic Name: (1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl) pyridine-4-carboxylate hydrochloride Openeye Name: (1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl) pyridine-4-carboxylate hydrochloride CAS Name: 4-pyridinecarboxylic acid [1,2,3-trimethoxy-10-(methylthio)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl] ester hydrochloride IUPAC Name: (1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl) pyridine-4-carboxylate hydrochloride Traditional Name: isonicotinic acid [9-keto-1,2,3-trimethoxy-10-(methylthio)-6,7-dihydro-5H-benzo[a]heptalen-7-yl] ester hydrochloride Formula: C26H26ClNO6S MolecularWeight: 516.00574

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)OC(=O)C4=CC=NC=C4)OC)OC.Cl

Isomeric SMILES

COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)OC(=O)C4=CC=NC=C4)OC)OC.Cl

InChI

InChI=1S/C26H25NO6S.ClH/c1-30-21-13-16-5-7-20(33-26(29)15-9-11-27-12-10-15)18-14-19(28)22(34-4)8-6-17(18)23(16)25(32-3)24(21)31-2;/h6,8-14,20H,5,7H2,1-4H3;1H