bis(2-methylsulfonylethyl) 2-[(3-chloranyl-1-benzothiophen-2-yl)methyl]-1-methyl-9-oxidanyl-1H-2-benzazocine-4,5-dicarboxylate

Systemtic Name: bis(2-methylsulfonylethyl) 2-[(3-chloranyl-1-benzothiophen-2-yl)methyl]-1-methyl-9-oxidanyl-1H-2-benzazocine-4,5-dicarboxylate Openeye Name: bis(2-methylsulfonylethyl) 2-[(3-chlorobenzothiophen-2-yl)methyl]-9-hydroxy-1-methyl-1H-2-benzazocine-4,5-dicarboxylate CAS Name: 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-methyl-1H-2-benzazocine-4,5-dicarboxylic acid bis(2-methylsulfonylethyl) ester IUPAC Name: bis(2-methylsulfonylethyl) 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-methyl-1H-2-benzazocine-4,5-dicarboxylate Traditional Name: 2-[(3-chlorobenzothiophen-2-yl)methyl]-9-hydroxy-1-methyl-1H-2-benzazocine-4,5-dicarboxylic acid bis(2-mesylethyl) ester Formula: C29H30ClNO9S3 MolecularWeight: 668.1978

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2=C(C=CC(=C2)O)C=C(C(=CN1CC3=C(C4=CC=CC=C4S3)Cl)C(=O)OCCS(=O)(=O)C)C(=O)OCCS(=O)(=O)C

Isomeric SMILES

CC1C2=C(C=CC(=C2)O)C=C(C(=CN1CC3=C(C4=CC=CC=C4S3)Cl)C(=O)OCCS(=O)(=O)C)C(=O)OCCS(=O)(=O)C

InChI

InChI=1S/C29H30ClNO9S3/c1-18-22-15-20(32)9-8-19(22)14-23(28(33)39-10-12-42(2,35)36)24(29(34)40-11-13-43(3,37)38)16-31(18)17-26-27(30)21-6-4-5-7-25(21)41-26/h4-9,14-16,18,32H,10-13,17H2,1-3H3