2-[(1-cyano-4-oxidanyl-7-phenylsulfanyl-isoquinolin-3-yl)carbonylamino]ethanoic acid

Systemtic Name: 2-[(1-cyano-4-oxidanyl-7-phenylsulfanyl-isoquinolin-3-yl)carbonylamino]ethanoic acid Openeye Name: 2-[(1-cyano-4-hydroxy-7-phenylsulfanyl-isoquinoline-3-carbonyl)amino]acetic acid CAS Name: 2-[[[1-cyano-4-hydroxy-7-(phenylthio)-3-isoquinolinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid Traditional Name: 2-[[1-cyano-4-hydroxy-7-(phenylthio)isoquinoline-3-carbonyl]amino]acetic acid Formula: C19H13N3O4S MolecularWeight: 379.38922

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SC2=CC3=C(N=C(C(=C3C=C2)O)C(=O)NCC(=O)O)C#N

Isomeric SMILES

C1=CC=C(C=C1)SC2=CC3=C(N=C(C(=C3C=C2)O)C(=O)NCC(=O)O)C#N

InChI

InChI=1S/C19H13N3O4S/c20-9-15-14-8-12(27-11-4-2-1-3-5-11)6-7-13(14)18(25)17(22-15)19(26)21-10-16(23)24/h1-8,25H,10H2,(H,21,26)(H,23,24)