3-[4-[2-(1-oxidanylideneisoquinolin-2-yl)ethoxy]phenyl]-2-propan-2-ylsulfanyl-propanoic acid

Systemtic Name: 3-[4-[2-(1-oxidanylideneisoquinolin-2-yl)ethoxy]phenyl]-2-propan-2-ylsulfanyl-propanoic acid Openeye Name: 2-isopropylsulfanyl-3-[4-[2-(1-oxo-2-isoquinolyl)ethoxy]phenyl]propanoic acid CAS Name: 3-[4-[2-(1-oxo-2-isoquinolinyl)ethoxy]phenyl]-2-(propan-2-ylthio)propanoic acid IUPAC Name: 3-[4-[2-(1-oxoisoquinolin-2-yl)ethoxy]phenyl]-2-propan-2-ylsulfanylpropanoic acid Traditional Name: 2-(isopropylthio)-3-[4-[2-(1-keto-2-isoquinolyl)ethoxy]phenyl]propionic acid Formula: C23H25NO4S MolecularWeight: 411.5139

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)SC(CC1=CC=C(C=C1)OCCN2C=CC3=CC=CC=C3C2=O)C(=O)O

Isomeric SMILES

CC(C)SC(CC1=CC=C(C=C1)OCCN2C=CC3=CC=CC=C3C2=O)C(=O)O

InChI

InChI=1S/C23H25NO4S/c1-16(2)29-21(23(26)27)15-17-7-9-19(10-8-17)28-14-13-24-12-11-18-5-3-4-6-20(18)22(24)25/h3-12,16,21H,13-15H2,1-2H3,(H,26,27)