2-[[1-(4-chlorophenyl)sulfanyl-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid

Systemtic Name: 2-[[1-(4-chlorophenyl)sulfanyl-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxy-isoquinoline-3-carbonyl]amino]acetic acid CAS Name: 2-[[[1-[(4-chlorophenyl)thio]-4-hydroxy-3-isoquinolinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid Traditional Name: 2-[[1-[(4-chlorophenyl)thio]-4-hydroxy-isoquinoline-3-carbonyl]amino]acetic acid Formula: C18H13ClN2O4S MolecularWeight: 388.82482

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=C(N=C2SC3=CC=C(C=C3)Cl)C(=O)NCC(=O)O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=C(N=C2SC3=CC=C(C=C3)Cl)C(=O)NCC(=O)O)O

InChI

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