2-[(3-butyl-1-ethylsulfanyl-isoquinolin-4-yl)methyl]benzoic acid

Systemtic Name: 2-[(3-butyl-1-ethylsulfanyl-isoquinolin-4-yl)methyl]benzoic acid Openeye Name: 2-[(3-butyl-1-ethylsulfanyl-4-isoquinolyl)methyl]benzoic acid CAS Name: 2-[[3-butyl-1-(ethylthio)-4-isoquinolinyl]methyl]benzoic acid IUPAC Name: 2-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoic acid Traditional Name: 2-[[3-butyl-1-(ethylthio)-4-isoquinolyl]methyl]benzoic acid Formula: C23H25NO2S MolecularWeight: 379.5151

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C2=CC=CC=C2C(=N1)SCC)CC3=CC=CC=C3C(=O)O

Isomeric SMILES

CCCCC1=C(C2=CC=CC=C2C(=N1)SCC)CC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C23H25NO2S/c1-3-5-14-21-20(15-16-10-6-7-11-17(16)23(25)26)18-12-8-9-13-19(18)22(24-21)27-4-2/h6-13H,3-5,14-15H2,1-2H3,(H,25,26)