1-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methoxy-7-[2,2,2-tris(fluoranyl)ethoxy]isoquinoline

Systemtic Name: 1-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methoxy-7-[2,2,2-tris(fluoranyl)ethoxy]isoquinoline Openeye Name: 1-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinoline CAS Name: 1-[(1H-benzimidazol-2-ylthio)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinoline IUPAC Name: 1-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinoline Traditional Name: 1-[(1H-benzimidazol-2-ylthio)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinoline Formula: C20H16F3N3O2S MolecularWeight: 419.42015

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C=CN=C2CSC3=NC4=CC=CC=C4N3)OCC(F)(F)F

Isomeric SMILES

COC1=C(C=C2C(=C1)C=CN=C2CSC3=NC4=CC=CC=C4N3)OCC(F)(F)F

InChI

InChI=1S/C20H16F3N3O2S/c1-27-17-8-12-6-7-24-16(13(12)9-18(17)28-11-20(21,22)23)10-29-19-25-14-4-2-3-5-15(14)26-19/h2-9H,10-11H2,1H3,(H,25,26)