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

Systemtic Name: bis(2-methylsulfonylethyl) 1-[(3-chloranyl-1-benzothiophen-2-yl)methyl]-4-(3-oxidanylpropyl)-2-thiophen-2-yl-2H-azocine-6,7-dicarboxylate Openeye Name: bis(2-methylsulfonylethyl) 1-[(3-chlorobenzothiophen-2-yl)methyl]-4-(3-hydroxypropyl)-2-(2-thienyl)-2H-azocine-6,7-dicarboxylate CAS Name: 1-[(3-chloro-1-benzothiophen-2-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-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(3-hydroxypropyl)-2-thiophen-2-yl-2H-azocine-6,7-dicarboxylate Traditional Name: 1-[(3-chlorobenzothiophen-2-yl)methyl]-4-(3-hydroxypropyl)-2-(2-thienyl)-2H-azocine-6,7-dicarboxylic acid bis(2-mesylethyl) ester Formula: C31H34ClNO9S4 MolecularWeight: 728.31596

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)CCOC(=O)C1=CC(=CC(N(C=C1C(=O)OCCS(=O)(=O)C)CC2=C(C3=CC=CC=C3S2)Cl)C4=CC=CS4)CCCO

Isomeric SMILES

CS(=O)(=O)CCOC(=O)C1=CC(=CC(N(C=C1C(=O)OCCS(=O)(=O)C)CC2=C(C3=CC=CC=C3S2)Cl)C4=CC=CS4)CCCO

InChI

InChI=1S/C31H34ClNO9S4/c1-45(37,38)15-12-41-30(35)23-17-21(7-5-11-34)18-25(27-10-6-14-43-27)33(19-24(23)31(36)42-13-16-46(2,39)40)20-28-29(32)22-8-3-4-9-26(22)44-28/h3-4,6,8-10,14,17-19,25,34H,5,7,11-13,15-16,20H2,1-2H3