4-[2-(5,6-dimethyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl]-4-methyl-3-nitro-cyclohexa-2,5-diene-1-sulfonate

Systemtic Name: 4-[2-(5,6-dimethyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl]-4-methyl-3-nitro-cyclohexa-2,5-diene-1-sulfonate Openeye Name: 4-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl]-4-methyl-3-nitro-cyclohexa-2,5-diene-1-sulfonate CAS Name: 4-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl]-4-methyl-3-nitro-1-cyclohexa-2,5-dienesulfonate IUPAC Name: 4-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl]-4-methyl-3-nitrocyclohexa-2,5-diene-1-sulfonate Traditional Name: 4-[2-(4-keto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl]-4-methyl-3-nitro-cyclohexa-2,5-diene-1-sulfonate Formula: C21H18N3O6S2- MolecularWeight: 472.51412

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C(=O)NC(=N2)C3=CC=CC=C3C4(C=CC(C=C4[N+](=O)[O-])S(=O)(=O)[O-])C)C

Isomeric SMILES

CC1=C(SC2=C1C(=O)NC(=N2)C3=CC=CC=C3C4(C=CC(C=C4[N+](=O)[O-])S(=O)(=O)[O-])C)C

InChI

InChI=1S/C21H19N3O6S2/c1-11-12(2)31-20-17(11)19(25)22-18(23-20)14-6-4-5-7-15(14)21(3)9-8-13(32(28,29)30)10-16(21)24(26)27/h4-10,13H,1-3H3,(H,22,23,25)(H,28,29,30)/p-1