methyl 4-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-7-methoxy-3-oxidanyl-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate

Systemtic Name: methyl 4-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-7-methoxy-3-oxidanyl-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate Openeye Name: methyl 3-hydroxy-4-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-7-methoxy-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate CAS Name: 3-hydroxy-4-[3-[4-(2-hydroxyphenyl)-1-piperazinyl]propyl]-7-methoxy-2,3-dihydro-1,5-benzoxathiepin-4-carboxylic acid methyl ester IUPAC Name: methyl 3-hydroxy-4-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-7-methoxy-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate Traditional Name: 3-hydroxy-4-[3-[4-(2-hydroxyphenyl)piperazino]propyl]-7-methoxy-2,3-dihydro-1,5-benzoxathiepin-4-carboxylic acid methyl ester Formula: C25H32N2O6S MolecularWeight: 488.59638

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)OCC(C(S2)(CCCN3CCN(CC3)C4=CC=CC=C4O)C(=O)OC)O

Isomeric SMILES

COC1=CC2=C(C=C1)OCC(C(S2)(CCCN3CCN(CC3)C4=CC=CC=C4O)C(=O)OC)O

InChI

InChI=1S/C25H32N2O6S/c1-31-18-8-9-21-22(16-18)34-25(24(30)32-2,23(29)17-33-21)10-5-11-26-12-14-27(15-13-26)19-6-3-4-7-20(19)28/h3-4,6-9,16,23,28-29H,5,10-15,17H2,1-2H3