3-[(4-phenyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 3-[(4-phenyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(4-phenyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-phenyl-6-(1-pyrrolidinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(4-phenyl-6-pyrrolidino-pyrimidin-2-yl)thio]methyl]benzoic acid Formula: C22H21N3O2S MolecularWeight: 391.48604

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

C1CCN(C1)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C22H21N3O2S/c26-21(27)18-10-6-7-16(13-18)15-28-22-23-19(17-8-2-1-3-9-17)14-20(24-22)25-11-4-5-12-25/h1-3,6-10,13-14H,4-5,11-12,15H2,(H,26,27)