2-[(7-cyclohexylsulfanyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]ethanoic acid

Systemtic Name: 2-[(7-cyclohexylsulfanyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]ethanoic acid Openeye Name: 2-[(7-cyclohexylsulfanyl-4-hydroxy-isoquinoline-3-carbonyl)amino]acetic acid CAS Name: 2-[[[7-(cyclohexylthio)-4-hydroxy-3-isoquinolinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[(7-cyclohexylsulfanyl-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid Traditional Name: 2-[[7-(cyclohexylthio)-4-hydroxy-isoquinoline-3-carbonyl]amino]acetic acid Formula: C18H20N2O4S MolecularWeight: 360.4274

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)SC2=CC3=CN=C(C(=C3C=C2)O)C(=O)NCC(=O)O

Isomeric SMILES

C1CCC(CC1)SC2=CC3=CN=C(C(=C3C=C2)O)C(=O)NCC(=O)O

InChI

InChI=1S/C18H20N2O4S/c21-15(22)10-20-18(24)16-17(23)14-7-6-13(8-11(14)9-19-16)25-12-4-2-1-3-5-12/h6-9,12,23H,1-5,10H2,(H,20,24)(H,21,22)