3-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]propyl 7-chloranyl-2-methyl-3-oxidanyl-3,4-dihydro-2H-1,5-benzoxathiepine-4-carboxylate

Systemtic Name: 3-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]propyl 7-chloranyl-2-methyl-3-oxidanyl-3,4-dihydro-2H-1,5-benzoxathiepine-4-carboxylate Openeye Name: 3-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]propyl 7-chloro-3-hydroxy-2-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-4-carboxylate CAS Name: 7-chloro-3-hydroxy-2-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-4-carboxylic acid 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl ester IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl 7-chloro-3-hydroxy-2-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-4-carboxylate Traditional Name: 7-chloro-3-hydroxy-2-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-4-carboxylic acid 3-[homoveratryl(methyl)amino]propyl ester Formula: C25H32ClNO6S MolecularWeight: 510.04268

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(SC2=C(O1)C=CC(=C2)Cl)C(=O)OCCCN(C)CCC3=CC(=C(C=C3)OC)OC)O

Isomeric SMILES

CC1C(C(SC2=C(O1)C=CC(=C2)Cl)C(=O)OCCCN(C)CCC3=CC(=C(C=C3)OC)OC)O

InChI

InChI=1S/C25H32ClNO6S/c1-16-23(28)24(34-22-15-18(26)7-9-20(22)33-16)25(29)32-13-5-11-27(2)12-10-17-6-8-19(30-3)21(14-17)31-4/h6-9,14-16,23-24,28H,5,10-13H2,1-4H3