5-[(1S)-4,5-dimethoxy-3-oxidanylidene-1H-2-benzofuran-1-yl]-3-ethyl-2-hexylsulfanyl-6-oxidanylidene-pyrimidin-4-olate

Systemtic Name: 5-[(1S)-4,5-dimethoxy-3-oxidanylidene-1H-2-benzofuran-1-yl]-3-ethyl-2-hexylsulfanyl-6-oxidanylidene-pyrimidin-4-olate Openeye Name: 5-[(1S)-4,5-dimethoxy-3-oxo-1H-isobenzofuran-1-yl]-3-ethyl-2-hexylsulfanyl-6-oxo-pyrimidin-4-olate CAS Name: 5-[(1S)-4,5-dimethoxy-3-oxo-1H-isobenzofuran-1-yl]-3-ethyl-2-(hexylthio)-6-oxo-4-pyrimidinolate IUPAC Name: 5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3-ethyl-2-hexylsulfanyl-6-oxopyrimidin-4-olate Traditional Name: 3-ethyl-2-(hexylthio)-6-keto-5-[(1S)-3-keto-4,5-dimethoxy-phthalan-1-yl]pyrimidin-4-olate Formula: C22H27N2O6S- MolecularWeight: 447.52458

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC(=O)C(=C(N1CC)[O-])C2C3=C(C(=C(C=C3)OC)OC)C(=O)O2

Isomeric SMILES

CCCCCCSC1=NC(=O)C(=C(N1CC)[O-])[C@@H]2C3=C(C(=C(C=C3)OC)OC)C(=O)O2

InChI

InChI=1S/C22H28N2O6S/c1-5-7-8-9-12-31-22-23-19(25)16(20(26)24(22)6-2)17-13-10-11-14(28-3)18(29-4)15(13)21(27)30-17/h10-11,17,26H,5-9,12H2,1-4H3/p-1/t17-/m0/s1