butyl propanoate; 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-sulfanyl-ethanenitrile

Systemtic Name: butyl propanoate; 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-sulfanyl-ethanenitrile Openeye Name: butyl propanoate; 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-sulfanyl-acetonitrile CAS Name: 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-mercaptoacetonitrile; propanoic acid butyl ester IUPAC Name: butyl propanoate; 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-sulfanylacetonitrile Traditional Name: 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-mercapto-acetonitrile; propionic acid butyl ester Formula: C20H28N2O4S MolecularWeight: 392.51232

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)CC.COC1=C(C=C2C(=C1)CCN=C2C(C#N)S)OC

Isomeric SMILES

CCCCOC(=O)CC.COC1=C(C=C2C(=C1)CCN=C2C(C#N)S)OC

InChI

InChI=1S/C13H14N2O2S.C7H14O2/c1-16-10-5-8-3-4-15-13(12(18)7-14)9(8)6-11(10)17-2;1-3-5-6-9-7(8)4-2/h5-6,12,18H,3-4H2,1-2H3;3-6H2,1-2H3