2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-pyrimidin-5-yl-indol-1-yl]ethanoic acid

Systemtic Name: 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-pyrimidin-5-yl-indol-1-yl]ethanoic acid Openeye Name: 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-pyrimidin-5-yl-indol-1-yl]acetic acid CAS Name: 2-[2-methyl-3-[(4-methylsulfonylphenyl)thio]-5-(5-pyrimidinyl)-1-indolyl]acetic acid IUPAC Name: 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-pyrimidin-5-ylindol-1-yl]acetic acid Traditional Name: 2-[3-[(4-mesylphenyl)thio]-2-methyl-5-(5-pyrimidyl)indol-1-yl]acetic acid Formula: C22H19N3O4S2 MolecularWeight: 453.53396

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)C3=CN=CN=C3)SC4=CC=C(C=C4)S(=O)(=O)C

Isomeric SMILES

CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)C3=CN=CN=C3)SC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C22H19N3O4S2/c1-14-22(30-17-4-6-18(7-5-17)31(2,28)29)19-9-15(16-10-23-13-24-11-16)3-8-20(19)25(14)12-21(26)27/h3-11,13H,12H2,1-2H3,(H,26,27)