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

Systemtic Name: methyl 7-methyl-3-oxidanylidene-4-[3-(4-phenylpiperazin-1-yl)propyl]-1,5-benzoxathiepine-4-carboxylate Openeye Name: methyl 7-methyl-3-oxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-1,5-benzoxathiepine-4-carboxylate CAS Name: 7-methyl-3-oxo-4-[3-(4-phenyl-1-piperazinyl)propyl]-1,5-benzoxathiepin-4-carboxylic acid methyl ester IUPAC Name: methyl 7-methyl-3-oxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-1,5-benzoxathiepine-4-carboxylate Traditional Name: 3-keto-7-methyl-4-[3-(4-phenylpiperazino)propyl]-1,5-benzoxathiepin-4-carboxylic acid methyl ester Formula: C25H30N2O4S MolecularWeight: 454.5817

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OCC(=O)C(S2)(CCCN3CCN(CC3)C4=CC=CC=C4)C(=O)OC

Isomeric SMILES

CC1=CC2=C(C=C1)OCC(=O)C(S2)(CCCN3CCN(CC3)C4=CC=CC=C4)C(=O)OC

InChI

InChI=1S/C25H30N2O4S/c1-19-9-10-21-22(17-19)32-25(24(29)30-2,23(28)18-31-21)11-6-12-26-13-15-27(16-14-26)20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16,18H2,1-2H3