ethyl 3-[4-[2-(1-oxidanylideneisoquinolin-2-yl)ethoxy]phenyl]-2-propan-2-ylsulfanyl-propanoate

Systemtic Name: ethyl 3-[4-[2-(1-oxidanylideneisoquinolin-2-yl)ethoxy]phenyl]-2-propan-2-ylsulfanyl-propanoate Openeye Name: ethyl 2-isopropylsulfanyl-3-[4-[2-(1-oxo-2-isoquinolyl)ethoxy]phenyl]propanoate CAS Name: 3-[4-[2-(1-oxo-2-isoquinolinyl)ethoxy]phenyl]-2-(propan-2-ylthio)propanoic acid ethyl ester IUPAC Name: ethyl 3-[4-[2-(1-oxoisoquinolin-2-yl)ethoxy]phenyl]-2-propan-2-ylsulfanylpropanoate Traditional Name: 2-(isopropylthio)-3-[4-[2-(1-keto-2-isoquinolyl)ethoxy]phenyl]propionic acid ethyl ester Formula: C25H29NO4S MolecularWeight: 439.56706

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H29NO4S/c1-4-29-25(28)23(31-18(2)3)17-19-9-11-21(12-10-19)30-16-15-26-14-13-20-7-5-6-8-22(20)24(26)27/h5-14,18,23H,4,15-17H2,1-3H3