5-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid

Systemtic Name: 5-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid Openeye Name: 5-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid CAS Name: 5-[[[4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-phenyl-2-pyrimidinyl]thio]methyl]-2-furancarboxylic acid IUPAC Name: 5-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid Traditional Name: 5-[[[4-phenyl-6-(4-piperonylpiperazino)pyrimidin-2-yl]thio]methyl]-2-furoic acid Formula: C28H26N4O5S MolecularWeight: 530.59484

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC(=NC(=C4)C5=CC=CC=C5)SCC6=CC=C(O6)C(=O)O

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC(=NC(=C4)C5=CC=CC=C5)SCC6=CC=C(O6)C(=O)O

InChI

InChI=1S/C28H26N4O5S/c33-27(34)24-9-7-21(37-24)17-38-28-29-22(20-4-2-1-3-5-20)15-26(30-28)32-12-10-31(11-13-32)16-19-6-8-23-25(14-19)36-18-35-23/h1-9,14-15H,10-13,16-18H2,(H,33,34)