2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]sulfanyl-2-phenyl-ethanoic acid

Systemtic Name: 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]sulfanyl-2-phenyl-ethanoic acid Openeye Name: 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]sulfanyl-2-phenyl-acetic acid CAS Name: 2-[[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]thio]-2-phenylacetic acid IUPAC Name: 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]sulfanyl-2-phenylacetic acid Traditional Name: 2-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]thio]-2-phenyl-acetic acid Formula: C19H14N2O4S MolecularWeight: 366.39046

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C3=NC(=NC=C3)SC(C4=CC=CC=C4)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C3=NC(=NC=C3)SC(C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C19H14N2O4S/c22-18(23)17(12-4-2-1-3-5-12)26-19-20-9-8-14(21-19)13-6-7-15-16(10-13)25-11-24-15/h1-10,17H,11H2,(H,22,23)