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

Systemtic Name: 2-[(1-chloranyl-4-oxidanyl-7-phenylsulfanyl-isoquinolin-3-yl)carbonylamino]ethanoic acid Openeye Name: 2-[(1-chloro-4-hydroxy-7-phenylsulfanyl-isoquinoline-3-carbonyl)amino]acetic acid CAS Name: 2-[[[1-chloro-4-hydroxy-7-(phenylthio)-3-isoquinolinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[(1-chloro-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid Traditional Name: 2-[[1-chloro-4-hydroxy-7-(phenylthio)isoquinoline-3-carbonyl]amino]acetic acid Formula: C18H13ClN2O4S MolecularWeight: 388.82482

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SC2=CC3=C(C=C2)C(=C(N=C3Cl)C(=O)NCC(=O)O)O

Isomeric SMILES

C1=CC=C(C=C1)SC2=CC3=C(C=C2)C(=C(N=C3Cl)C(=O)NCC(=O)O)O

InChI

InChI=1S/C18H13ClN2O4S/c19-17-13-8-11(26-10-4-2-1-3-5-10)6-7-12(13)16(24)15(21-17)18(25)20-9-14(22)23/h1-8,24H,9H2,(H,20,25)(H,22,23)