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

Systemtic Name: 2-[[4-sulfanyl-7-(trifluoromethyl)isoquinolin-3-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[4-sulfanyl-7-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid CAS Name: 2-[[[4-mercapto-7-(trifluoromethyl)-3-isoquinolinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[4-sulfanyl-7-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid Traditional Name: 2-[[4-mercapto-7-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid Formula: C13H9F3N2O3S MolecularWeight: 330.28237

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C(=NC=C2C=C1C(F)(F)F)C(=O)NCC(=O)O)S

Isomeric SMILES

C1=CC2=C(C(=NC=C2C=C1C(F)(F)F)C(=O)NCC(=O)O)S

InChI

InChI=1S/C13H9F3N2O3S/c14-13(15,16)7-1-2-8-6(3-7)4-17-10(11(8)22)12(21)18-5-9(19)20/h1-4,22H,5H2,(H,18,21)(H,19,20)