1-oxidanylidene-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2H-isoquinoline-3-carboxamide

Systemtic Name: 1-oxidanylidene-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2H-isoquinoline-3-carboxamide Openeye Name: 1-oxo-N-[4-(3-pyridylmethylsulfanyl)phenyl]-2H-isoquinoline-3-carboxamide CAS Name: 1-oxo-N-[4-(3-pyridinylmethylthio)phenyl]-2H-isoquinoline-3-carboxamide IUPAC Name: 1-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2H-isoquinoline-3-carboxamide Traditional Name: 1-keto-N-[4-(3-pyridylmethylthio)phenyl]-2H-isoquinoline-3-carboxamide Formula: C22H17N3O2S MolecularWeight: 387.45428

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=C(NC2=O)C(=O)NC3=CC=C(C=C3)SCC4=CN=CC=C4

Isomeric SMILES

C1=CC=C2C(=C1)C=C(NC2=O)C(=O)NC3=CC=C(C=C3)SCC4=CN=CC=C4

InChI

InChI=1S/C22H17N3O2S/c26-21-19-6-2-1-5-16(19)12-20(25-21)22(27)24-17-7-9-18(10-8-17)28-14-15-4-3-11-23-13-15/h1-13H,14H2,(H,24,27)(H,25,26)