bis(2-methylsulfonylethyl) 1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-(3-oxidanylpropyl)-2-thiophen-2-yl-2H-azocine-6,7-dicarboxylate

Systemtic Name: bis(2-methylsulfonylethyl) 1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-(3-oxidanylpropyl)-2-thiophen-2-yl-2H-azocine-6,7-dicarboxylate Openeye Name: bis(2-methylsulfonylethyl) 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-hydroxypropyl)-2-(2-thienyl)-2H-azocine-6,7-dicarboxylate CAS Name: 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-hydroxypropyl)-2-thiophen-2-yl-2H-azocine-6,7-dicarboxylic acid bis(2-methylsulfonylethyl) ester IUPAC Name: bis(2-methylsulfonylethyl) 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-hydroxypropyl)-2-thiophen-2-yl-2H-azocine-6,7-dicarboxylate Traditional Name: 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-hydroxypropyl)-2-(2-thienyl)-2H-azocine-6,7-dicarboxylic acid bis(2-mesylethyl) ester Formula: C30H34BrNO11S3 MolecularWeight: 760.69006

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)CCOC(=O)C1=CC(=CC(N(C=C1C(=O)OCCS(=O)(=O)C)CC2=CC3=C(C=C2Br)OCO3)C4=CC=CS4)CCCO

Isomeric SMILES

CS(=O)(=O)CCOC(=O)C1=CC(=CC(N(C=C1C(=O)OCCS(=O)(=O)C)CC2=CC3=C(C=C2Br)OCO3)C4=CC=CS4)CCCO

InChI

InChI=1S/C30H34BrNO11S3/c1-45(36,37)11-8-40-29(34)22-13-20(5-3-7-33)14-25(28-6-4-10-44-28)32(18-23(22)30(35)41-9-12-46(2,38)39)17-21-15-26-27(16-24(21)31)43-19-42-26/h4,6,10,13-16,18,25,33H,3,5,7-9,11-12,17,19H2,1-2H3