(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenyl-thiophene-3-carboxylate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenyl-thiophene-3-carboxylate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[(3-methyl-1-oxobut-2-enyl)amino]-4-phenyl-3-thiophenecarboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate Traditional Name: 2-(3-methylbut-2-enoylamino)-4-phenyl-thiophene-3-carboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C25H22N2O7S MolecularWeight: 494.51638

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC(=O)NC1=C(C(=CS1)C2=CC=CC=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)C

Isomeric SMILES

CC(=CC(=O)NC1=C(C(=CS1)C2=CC=CC=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)C

InChI

InChI=1S/C25H22N2O7S/c1-15(2)8-21(28)26-24-22(20(13-35-24)16-6-4-3-5-7-16)25(29)33-12-18-10-19(27(30)31)9-17-11-32-14-34-23(17)18/h3-10,13H,11-12,14H2,1-2H3,(H,26,28)