3-(4-phenylpiperazin-1-yl)propyl 2-methyl-3-oxidanyl-3,4-dihydro-2H-1,5-benzoxathiepine-4-carboxylate

Systemtic Name: 3-(4-phenylpiperazin-1-yl)propyl 2-methyl-3-oxidanyl-3,4-dihydro-2H-1,5-benzoxathiepine-4-carboxylate Openeye Name: 3-(4-phenylpiperazin-1-yl)propyl 3-hydroxy-2-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-4-carboxylate CAS Name: 3-hydroxy-2-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-4-carboxylic acid 3-(4-phenyl-1-piperazinyl)propyl ester IUPAC Name: 3-(4-phenylpiperazin-1-yl)propyl 3-hydroxy-2-methyl-3,4-dihydro-2H-1,5-benzoxathiepine-4-carboxylate Traditional Name: 3-hydroxy-2-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-4-carboxylic acid 3-(4-phenylpiperazino)propyl ester Formula: C24H30N2O4S MolecularWeight: 442.571

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(SC2=CC=CC=C2O1)C(=O)OCCCN3CCN(CC3)C4=CC=CC=C4)O

Isomeric SMILES

CC1C(C(SC2=CC=CC=C2O1)C(=O)OCCCN3CCN(CC3)C4=CC=CC=C4)O

InChI

InChI=1S/C24H30N2O4S/c1-18-22(27)23(31-21-11-6-5-10-20(21)30-18)24(28)29-17-7-12-25-13-15-26(16-14-25)19-8-3-2-4-9-19/h2-6,8-11,18,22-23,27H,7,12-17H2,1H3