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

Systemtic Name: 7-methyl-3-oxidanyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate Openeye Name: 3-hydroxy-7-methyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate CAS Name: 3-hydroxy-7-methyl-4-[3-(4-phenyl-1-piperazinyl)propyl]-2,3-dihydro-1,5-benzoxathiepin-4-carboxylate IUPAC Name: 3-hydroxy-7-methyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate Traditional Name: 3-hydroxy-7-methyl-4-[3-(4-phenylpiperazino)propyl]-2,3-dihydro-1,5-benzoxathiepin-4-carboxylate Formula: C24H29N2O4S- MolecularWeight: 441.56306

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OCC(C(S2)(CCCN3CCN(CC3)C4=CC=CC=C4)C(=O)[O-])O

Isomeric SMILES

CC1=CC2=C(C=C1)OCC(C(S2)(CCCN3CCN(CC3)C4=CC=CC=C4)C(=O)[O-])O

InChI

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