6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxidanylidene-ethyl]-2-(phenylmethylsulfanyl)pyrimidin-4-olate

Systemtic Name: 6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxidanylidene-ethyl]-2-(phenylmethylsulfanyl)pyrimidin-4-olate Openeye Name: 2-benzylsulfanyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]pyrimidin-4-olate CAS Name: 6-[2-(4-methylsulfonyl-1-piperazinyl)-2-oxoethyl]-2-(phenylmethylthio)-4-pyrimidinolate IUPAC Name: 2-benzylsulfanyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-olate Traditional Name: 2-(benzylthio)-6-[2-keto-2-(4-mesylpiperazino)ethyl]pyrimidin-4-olate Formula: C18H21N4O4S2- MolecularWeight: 421.51374

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCN(CC1)C(=O)CC2=CC(=NC(=N2)SCC3=CC=CC=C3)[O-]

Isomeric SMILES

CS(=O)(=O)N1CCN(CC1)C(=O)CC2=CC(=NC(=N2)SCC3=CC=CC=C3)[O-]

InChI

InChI=1S/C18H22N4O4S2/c1-28(25,26)22-9-7-21(8-10-22)17(24)12-15-11-16(23)20-18(19-15)27-13-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3,(H,19,20,23)/p-1