bis(2-methylsulfonylethyl) 2-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-9-oxidanyl-1-thiophen-2-yl-1H-2-benzazocine-4,5-dicarboxylate

Systemtic Name: bis(2-methylsulfonylethyl) 2-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-9-oxidanyl-1-thiophen-2-yl-1H-2-benzazocine-4,5-dicarboxylate Openeye Name: bis(2-methylsulfonylethyl) 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-9-hydroxy-1-(2-thienyl)-1H-2-benzazocine-4,5-dicarboxylate CAS Name: 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-9-hydroxy-1-thiophen-2-yl-1H-2-benzazocine-4,5-dicarboxylic acid bis(2-methylsulfonylethyl) ester IUPAC Name: bis(2-methylsulfonylethyl) 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-9-hydroxy-1-thiophen-2-yl-1H-2-benzazocine-4,5-dicarboxylate Traditional Name: 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-9-hydroxy-1-(2-thienyl)-1H-2-benzazocine-4,5-dicarboxylic acid bis(2-mesylethyl) ester Formula: C31H30BrNO11S3 MolecularWeight: 768.669

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)CCOC(=O)C1=CC2=C(C=C(C=C2)O)C(N(C=C1C(=O)OCCS(=O)(=O)C)CC3=CC4=C(C=C3Br)OCO4)C5=CC=CS5

Isomeric SMILES

CS(=O)(=O)CCOC(=O)C1=CC2=C(C=C(C=C2)O)C(N(C=C1C(=O)OCCS(=O)(=O)C)CC3=CC4=C(C=C3Br)OCO4)C5=CC=CS5

InChI

InChI=1S/C31H30BrNO11S3/c1-46(37,38)10-7-41-30(35)23-12-19-5-6-21(34)14-22(19)29(28-4-3-9-45-28)33(17-24(23)31(36)42-8-11-47(2,39)40)16-20-13-26-27(15-25(20)32)44-18-43-26/h3-6,9,12-15,17,29,34H,7-8,10-11,16,18H2,1-2H3