2-[[1-methyl-4-oxidanyl-7-[4-(trifluoromethyl)phenyl]sulfanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid

Systemtic Name: 2-[[1-methyl-4-oxidanyl-7-[4-(trifluoromethyl)phenyl]sulfanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[4-hydroxy-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfanyl-isoquinoline-3-carbonyl]amino]acetic acid CAS Name: 2-[[[4-hydroxy-1-methyl-7-[[4-(trifluoromethyl)phenyl]thio]-3-isoquinolinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[4-hydroxy-1-methyl-7-[4-(trifluoromethyl)phenyl]sulfanylisoquinoline-3-carbonyl]amino]acetic acid Traditional Name: 2-[[4-hydroxy-1-methyl-7-[[4-(trifluoromethyl)phenyl]thio]isoquinoline-3-carbonyl]amino]acetic acid Formula: C20H15F3N2O4S MolecularWeight: 436.40431

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(C2=C1C=C(C=C2)SC3=CC=C(C=C3)C(F)(F)F)O)C(=O)NCC(=O)O

Isomeric SMILES

CC1=NC(=C(C2=C1C=C(C=C2)SC3=CC=C(C=C3)C(F)(F)F)O)C(=O)NCC(=O)O

InChI

InChI=1S/C20H15F3N2O4S/c1-10-15-8-13(30-12-4-2-11(3-5-12)20(21,22)23)6-7-14(15)18(28)17(25-10)19(29)24-9-16(26)27/h2-8,28H,9H2,1H3,(H,24,29)(H,26,27)