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

Systemtic Name: 5-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid Openeye Name: 5-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid CAS Name: 5-[[[4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-methyl-2-pyrimidinyl]thio]methyl]-2-furancarboxylic acid IUPAC Name: 5-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid Traditional Name: 5-[[[4-methyl-6-(4-piperonylpiperazino)pyrimidin-2-yl]thio]methyl]-2-furoic acid Formula: C23H24N4O5S MolecularWeight: 468.52546

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=C(O2)C(=O)O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=C(O2)C(=O)O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H24N4O5S/c1-15-10-21(25-23(24-15)33-13-17-3-5-19(32-17)22(28)29)27-8-6-26(7-9-27)12-16-2-4-18-20(11-16)31-14-30-18/h2-5,10-11H,6-9,12-14H2,1H3,(H,28,29)