3-[[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]amino]-2H-isoquinolin-1-one

Systemtic Name: 3-[[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]amino]-2H-isoquinolin-1-one Openeye Name: 3-[[(1E)-1-[(E)-1-phenylsulfanylprop-1-enyl]buta-1,3-dienyl]amino]-2H-isoquinolin-1-one CAS Name: 3-[[(3E,5E)-5-(phenylthio)hepta-1,3,5-trien-4-yl]amino]-2H-isoquinolin-1-one IUPAC Name: 3-[[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]amino]-2H-isoquinolin-1-one Traditional Name: 3-[[(1E)-1-[(E)-1-(phenylthio)prop-1-enyl]buta-1,3-dienyl]amino]isocarbostyril Formula: C22H20N2OS MolecularWeight: 360.472

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Descriptors Computed from Structure

Canonical SMILES:

CC=C(C(=CC=C)NC1=CC2=CC=CC=C2C(=O)N1)SC3=CC=CC=C3

Isomeric SMILES

C/C=C(\C(=C/C=C)\NC1=CC2=CC=CC=C2C(=O)N1)/SC3=CC=CC=C3

InChI

InChI=1S/C22H20N2OS/c1-3-10-19(20(4-2)26-17-12-6-5-7-13-17)23-21-15-16-11-8-9-14-18(16)22(25)24-21/h3-15H,1H2,2H3,(H2,23,24,25)/b19-10+,20-4+