[4-(5,6-dimethyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl] 4-methyl-3-nitro-benzenesulfonate

Systemtic Name: [4-(5,6-dimethyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl] 4-methyl-3-nitro-benzenesulfonate Openeye Name: [4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl] 4-methyl-3-nitro-benzenesulfonate CAS Name: 4-methyl-3-nitrobenzenesulfonic acid [4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl] ester IUPAC Name: [4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate Traditional Name: 4-methyl-3-nitro-benzenesulfonic acid [4-(4-keto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl] ester Formula: C21H17N3O6S2 MolecularWeight: 471.50618

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C3=NC4=C(C(=C(S4)C)C)C(=O)N3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C3=NC4=C(C(=C(S4)C)C)C(=O)N3)[N+](=O)[O-]

InChI

InChI=1S/C21H17N3O6S2/c1-11-4-9-16(10-17(11)24(26)27)32(28,29)30-15-7-5-14(6-8-15)19-22-20(25)18-12(2)13(3)31-21(18)23-19/h4-10H,1-3H3,(H,22,23,25)