2-[2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxidanylidene-ethanoic acid

Systemtic Name: 2-[2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxidanylidene-ethanoic acid Openeye Name: 2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)-2-thienyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxo-acetic acid CAS Name: 2-[2-[[5-[2-(methylthio)-4-pyrimidinyl]-2-thiophenyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid IUPAC Name: 2-[2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid Traditional Name: 2-keto-2-[2-[[5-[2-(methylthio)pyrimidin-4-yl]-2-thienyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid Formula: C20H17N3O5S3 MolecularWeight: 475.56108

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC=CC(=N1)C2=CC=C(S2)S(=O)(=O)N3CC4=CC=CC=C4CC3C(=O)C(=O)O

Isomeric SMILES

CSC1=NC=CC(=N1)C2=CC=C(S2)S(=O)(=O)N3CC4=CC=CC=C4CC3C(=O)C(=O)O

InChI

InChI=1S/C20H17N3O5S3/c1-29-20-21-9-8-14(22-20)16-6-7-17(30-16)31(27,28)23-11-13-5-3-2-4-12(13)10-15(23)18(24)19(25)26/h2-9,15H,10-11H2,1H3,(H,25,26)