2-isoquinolin-1-yl-4-methylidene-3-oxidanylidene-2-sulfanyl-hexanoic acid

Systemtic Name: 2-isoquinolin-1-yl-4-methylidene-3-oxidanylidene-2-sulfanyl-hexanoic acid Openeye Name: 2-(1-isoquinolyl)-4-methylene-3-oxo-2-sulfanyl-hexanoic acid CAS Name: 2-(1-isoquinolinyl)-2-mercapto-4-methylene-3-oxohexanoic acid IUPAC Name: 2-isoquinolin-1-yl-4-methylidene-3-oxo-2-sulfanylhexanoic acid Traditional Name: 4-ethyl-2-(1-isoquinolyl)-3-keto-2-mercapto-pent-4-enoic acid Formula: C16H15NO3S MolecularWeight: 301.3602

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=C)C(=O)C(C1=NC=CC2=CC=CC=C21)(C(=O)O)S

Isomeric SMILES

CCC(=C)C(=O)C(C1=NC=CC2=CC=CC=C21)(C(=O)O)S

InChI

InChI=1S/C16H15NO3S/c1-3-10(2)14(18)16(21,15(19)20)13-12-7-5-4-6-11(12)8-9-17-13/h4-9,21H,2-3H2,1H3,(H,19,20)