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

Systemtic Name: 3-[[4-tert-butyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-tert-butyl-6-[4-[(E)-cinnamyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-tert-butyl-6-[4-[(E)-3-phenylprop-2-enyl]-1-piperazinyl]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-tert-butyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-tert-butyl-6-[4-[(E)-cinnamyl]piperazino]pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C29H34N4O2S MolecularWeight: 502.67086

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)CC=CC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)C/C=C/C4=CC=CC=C4

InChI

InChI=1S/C29H34N4O2S/c1-29(2,3)25-20-26(31-28(30-25)36-21-23-11-7-13-24(19-23)27(34)35)33-17-15-32(16-18-33)14-8-12-22-9-5-4-6-10-22/h4-13,19-20H,14-18,21H2,1-3H3,(H,34,35)/b12-8+