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

Systemtic Name: 2-[3-(4-methylsulfonylphenyl)sulfanyl-4-pyrimidin-5-yl-indol-1-yl]ethanoic acid Openeye Name: 2-[3-(4-methylsulfonylphenyl)sulfanyl-4-pyrimidin-5-yl-indol-1-yl]acetic acid CAS Name: 2-[3-[(4-methylsulfonylphenyl)thio]-4-(5-pyrimidinyl)-1-indolyl]acetic acid IUPAC Name: 2-[3-(4-methylsulfonylphenyl)sulfanyl-4-pyrimidin-5-ylindol-1-yl]acetic acid Traditional Name: 2-[3-[(4-mesylphenyl)thio]-4-(5-pyrimidyl)indol-1-yl]acetic acid Formula: C21H17N3O4S2 MolecularWeight: 439.50738

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)SC2=CN(C3=CC=CC(=C32)C4=CN=CN=C4)CC(=O)O

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)SC2=CN(C3=CC=CC(=C32)C4=CN=CN=C4)CC(=O)O

InChI

InChI=1S/C21H17N3O4S2/c1-30(27,28)16-7-5-15(6-8-16)29-19-11-24(12-20(25)26)18-4-2-3-17(21(18)19)14-9-22-13-23-10-14/h2-11,13H,12H2,1H3,(H,25,26)