(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-methyl-1-phenyl-thieno[2,3-c]pyrazole-5-carboxylate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-methyl-1-phenyl-thieno[2,3-c]pyrazole-5-carboxylate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-methyl-1-phenyl-thieno[2,3-c]pyrazole-5-carboxylate CAS Name: 3-methyl-1-phenyl-5-thieno[2,3-c]pyrazolecarboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxylate Traditional Name: 3-methyl-1-phenyl-thieno[2,3-c]pyrazole-5-carboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C22H17N3O6S MolecularWeight: 451.45188

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C2=C1C=C(S2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)C5=CC=CC=C5

Isomeric SMILES

CC1=NN(C2=C1C=C(S2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)C5=CC=CC=C5

InChI

InChI=1S/C22H17N3O6S/c1-13-18-9-19(32-21(18)24(23-13)16-5-3-2-4-6-16)22(26)30-11-15-8-17(25(27)28)7-14-10-29-12-31-20(14)15/h2-9H,10-12H2,1H3