[2-[(6-ethanoyl-1,3-benzodioxol-5-yl)amino]-2-oxidanylidene-ethyl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate

Systemtic Name: [2-[(6-ethanoyl-1,3-benzodioxol-5-yl)amino]-2-oxidanylidene-ethyl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate Openeye Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxo-ethyl] 2-(4-bromo-2,5-dimethyl-phenyl)sulfanylacetate CAS Name: 2-[(4-bromo-2,5-dimethylphenyl)thio]acetic acid [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(4-bromo-2,5-dimethyl-phenyl)thio]acetic acid [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-keto-ethyl] ester Formula: C21H20BrNO6S MolecularWeight: 494.3556

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Br)C)SCC(=O)OCC(=O)NC2=CC3=C(C=C2C(=O)C)OCO3

Isomeric SMILES

CC1=CC(=C(C=C1Br)C)SCC(=O)OCC(=O)NC2=CC3=C(C=C2C(=O)C)OCO3

InChI

InChI=1S/C21H20BrNO6S/c1-11-5-19(12(2)4-15(11)22)30-9-21(26)27-8-20(25)23-16-7-18-17(28-10-29-18)6-14(16)13(3)24/h4-7H,8-10H2,1-3H3,(H,23,25)