methyl 6-methylsulfanyl-8-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydro-1H-isothiochromene-5-carboxylate

Systemtic Name: methyl 6-methylsulfanyl-8-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydro-1H-isothiochromene-5-carboxylate Openeye Name: methyl 6-methylsulfanyl-8-[4-(1,2,4-triazol-1-yl)phenyl]isothiochromane-5-carboxylate CAS Name: 6-(methylthio)-8-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydro-1H-2-benzothiopyran-5-carboxylic acid methyl ester IUPAC Name: methyl 6-methylsulfanyl-8-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydro-1H-isothiochromene-5-carboxylate Traditional Name: 6-(methylthio)-8-[4-(1,2,4-triazol-1-yl)phenyl]isothiochroman-5-carboxylic acid methyl ester Formula: C20H19N3O2S2 MolecularWeight: 397.51376

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=C(C2=C1CCSC2)C3=CC=C(C=C3)N4C=NC=N4)SC

Isomeric SMILES

COC(=O)C1=C(C=C(C2=C1CCSC2)C3=CC=C(C=C3)N4C=NC=N4)SC

InChI

InChI=1S/C20H19N3O2S2/c1-25-20(24)19-15-7-8-27-10-17(15)16(9-18(19)26-2)13-3-5-14(6-4-13)23-12-21-11-22-23/h3-6,9,11-12H,7-8,10H2,1-2H3