3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-[4-[(E)-cinnamyl]piperazin-1-yl]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]-1-piperazinyl]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-phenyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-[4-[(E)-cinnamyl]piperazino]-6-phenyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C31H30N4O2S MolecularWeight: 522.6605

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC=CC2=CC=CC=C2)C3=NC(=NC(=C3)C4=CC=CC=C4)SCC5=CC=CC(=C5)C(=O)O

Isomeric SMILES

C1CN(CCN1C/C=C/C2=CC=CC=C2)C3=NC(=NC(=C3)C4=CC=CC=C4)SCC5=CC=CC(=C5)C(=O)O

InChI

InChI=1S/C31H30N4O2S/c36-30(37)27-15-7-11-25(21-27)23-38-31-32-28(26-13-5-2-6-14-26)22-29(33-31)35-19-17-34(18-20-35)16-8-12-24-9-3-1-4-10-24/h1-15,21-22H,16-20,23H2,(H,36,37)/b12-8+