2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid

Systemtic Name: 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid Openeye Name: 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid CAS Name: 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methylthio]benzoic acid IUPAC Name: 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid Traditional Name: 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methylthio]benzoic acid Formula: C21H23NO4S MolecularWeight: 385.47662

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=CC(=C(C=C2C(=N1)CSC3=CC=CC=C3C(=O)O)OC)OC)C

Isomeric SMILES

CC1(CC2=CC(=C(C=C2C(=N1)CSC3=CC=CC=C3C(=O)O)OC)OC)C

InChI

InChI=1S/C21H23NO4S/c1-21(2)11-13-9-17(25-3)18(26-4)10-15(13)16(22-21)12-27-19-8-6-5-7-14(19)20(23)24/h5-10H,11-12H2,1-4H3,(H,23,24)