(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxidanylidene-butanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxidanylidene-butanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(5-methyl-2-thienyl)-4-oxo-butanoate CAS Name: 4-(5-methyl-2-thiophenyl)-4-oxobutanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate Traditional Name: 4-keto-4-(5-methyl-2-thienyl)butyric acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C18H17NO7S MolecularWeight: 391.39508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C(=O)CCC(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CC1=CC=C(S1)C(=O)CCC(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C18H17NO7S/c1-11-2-4-16(27-11)15(20)3-5-17(21)25-9-13-7-14(19(22)23)6-12-8-24-10-26-18(12)13/h2,4,6-7H,3,5,8-10H2,1H3