bis(2-methylsulfonylethyl) 2-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-9-methoxy-8-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-methoxy-8-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]-8-hydroxy-9-methoxy-1-(2-thienyl)-1H-2-benzazocine-4,5-dicarboxylate CAS Name: 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-8-hydroxy-9-methoxy-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]-8-hydroxy-9-methoxy-1-thiophen-2-yl-1H-2-benzazocine-4,5-dicarboxylate Traditional Name: 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-8-hydroxy-9-methoxy-1-(2-thienyl)-1H-2-benzazocine-4,5-dicarboxylic acid bis(2-mesylethyl) ester Formula: C32H32BrNO12S3 MolecularWeight: 798.69498

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C=C(C(=CN(C(C2=C1)C3=CC=CS3)CC4=CC5=C(C=C4Br)OCO5)C(=O)OCCS(=O)(=O)C)C(=O)OCCS(=O)(=O)C)O

Isomeric SMILES

COC1=C(C=C2C=C(C(=CN(C(C2=C1)C3=CC=CS3)CC4=CC5=C(C=C4Br)OCO5)C(=O)OCCS(=O)(=O)C)C(=O)OCCS(=O)(=O)C)O

InChI

InChI=1S/C32H32BrNO12S3/c1-42-26-14-21-19(12-25(26)35)11-22(31(36)43-6-9-48(2,38)39)23(32(37)44-7-10-49(3,40)41)17-34(30(21)29-5-4-8-47-29)16-20-13-27-28(15-24(20)33)46-18-45-27/h4-5,8,11-15,17,30,35H,6-7,9-10,16,18H2,1-3H3