3-[[2-(2-isoquinolin-4-ylethoxy)-4-(methylsulfanylcarbamoylamino)phenyl]sulfonylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: 3-[[2-(2-isoquinolin-4-ylethoxy)-4-(methylsulfanylcarbamoylamino)phenyl]sulfonylamino]-4-oxidanylidene-butanoic acid Openeye Name: 3-[[2-[2-(4-isoquinolyl)ethoxy]-4-(methylsulfanylcarbamoylamino)phenyl]sulfonylamino]-4-oxo-butanoic acid CAS Name: 3-[[2-[2-(4-isoquinolinyl)ethoxy]-4-[[[(methylthio)amino]-oxomethyl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid IUPAC Name: 3-[[2-(2-isoquinolin-4-ylethoxy)-4-(methylsulfanylcarbamoylamino)phenyl]sulfonylamino]-4-oxobutanoic acid Traditional Name: 3-[[2-[2-(4-isoquinolyl)ethoxy]-4-[(methylthio)carbamoylamino]phenyl]sulfonylamino]-4-keto-butyric acid Formula: C23H24N4O7S2 MolecularWeight: 532.58926

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Descriptors Computed from Structure

Canonical SMILES:

CSNC(=O)NC1=CC(=C(C=C1)S(=O)(=O)NC(CC(=O)O)C=O)OCCC2=CN=CC3=CC=CC=C32

Isomeric SMILES

CSNC(=O)NC1=CC(=C(C=C1)S(=O)(=O)NC(CC(=O)O)C=O)OCCC2=CN=CC3=CC=CC=C32

InChI

InChI=1S/C23H24N4O7S2/c1-35-26-23(31)25-17-6-7-21(36(32,33)27-18(14-28)11-22(29)30)20(10-17)34-9-8-16-13-24-12-15-4-2-3-5-19(15)16/h2-7,10,12-14,18,27H,8-9,11H2,1H3,(H,29,30)(H2,25,26,31)