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

Systemtic Name: 3-[[4-(4-ethanoylpiperazin-1-yl)-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(4-acetylpiperazin-1-yl)-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-(4-acetyl-1-piperazinyl)-6-phenyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(4-acetylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(4-acetylpiperazino)-6-phenyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C24H24N4O3S MolecularWeight: 448.53736

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCN(CC1)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CC(=O)N1CCN(CC1)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C24H24N4O3S/c1-17(29)27-10-12-28(13-11-27)22-15-21(19-7-3-2-4-8-19)25-24(26-22)32-16-18-6-5-9-20(14-18)23(30)31/h2-9,14-15H,10-13,16H2,1H3,(H,30,31)