4-[(6S)-3-(3-fluoranyl-4-methyl-phenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]-2-nitro-phenolate

Systemtic Name: 4-[(6S)-3-(3-fluoranyl-4-methyl-phenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]-2-nitro-phenolate Openeye Name: 4-[(6S)-3-(3-fluoro-4-methyl-phenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-thioxo-1,6-dihydropyrimidin-6-yl]-2-nitro-phenolate CAS Name: 4-[(6S)-3-(3-fluoro-4-methylphenyl)-5-[2-methoxyethoxy(oxo)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]-2-nitrophenolate IUPAC Name: 4-[(6S)-3-(3-fluoro-4-methylphenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]-2-nitrophenolate Traditional Name: 4-[(6S)-3-(3-fluoro-4-methyl-phenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-thioxo-1,6-dihydropyrimidin-6-yl]-2-nitro-phenolate Formula: C22H21FN3O6S- MolecularWeight: 474.482043

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N2C(=C(C(NC2=S)C3=CC(=C(C=C3)[O-])[N+](=O)[O-])C(=O)OCCOC)C)F

Isomeric SMILES

CC1=C(C=C(C=C1)N2C(=C([C@@H](NC2=S)C3=CC(=C(C=C3)[O-])[N+](=O)[O-])C(=O)OCCOC)C)F

InChI

InChI=1S/C22H22FN3O6S/c1-12-4-6-15(11-16(12)23)25-13(2)19(21(28)32-9-8-31-3)20(24-22(25)33)14-5-7-18(27)17(10-14)26(29)30/h4-7,10-11,20,27H,8-9H2,1-3H3,(H,24,33)/p-1/t20-/m0/s1