(3R)-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: (3R)-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3R)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)-2-thienyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3R)-2-[[5-[2-(methylthio)-4-pyrimidinyl]-2-thiophenyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3R)-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3R)-2-[[5-[2-(methylthio)pyrimidin-4-yl]-2-thienyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C19H17N3O4S3 MolecularWeight: 447.55098

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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)O

Isomeric SMILES

CSC1=NC=CC(=N1)C2=CC=C(S2)S(=O)(=O)N3CC4=CC=CC=C4C[C@@H]3C(=O)O

InChI

InChI=1S/C19H17N3O4S3/c1-27-19-20-9-8-14(21-19)16-6-7-17(28-16)29(25,26)22-11-13-5-3-2-4-12(13)10-15(22)18(23)24/h2-9,15H,10-11H2,1H3,(H,23,24)/t15-/m1/s1