3-(4-phenylpiperazin-1-yl)propyl 7-methoxy-2-methyl-3-oxidanylidene-1,5-benzoxathiepine-4-carboxylate

Systemtic Name: 3-(4-phenylpiperazin-1-yl)propyl 7-methoxy-2-methyl-3-oxidanylidene-1,5-benzoxathiepine-4-carboxylate Openeye Name: 3-(4-phenylpiperazin-1-yl)propyl 7-methoxy-2-methyl-3-oxo-1,5-benzoxathiepine-4-carboxylate CAS Name: 7-methoxy-2-methyl-3-oxo-1,5-benzoxathiepin-4-carboxylic acid 3-(4-phenyl-1-piperazinyl)propyl ester IUPAC Name: 3-(4-phenylpiperazin-1-yl)propyl 7-methoxy-2-methyl-3-oxo-1,5-benzoxathiepine-4-carboxylate Traditional Name: 3-keto-7-methoxy-2-methyl-1,5-benzoxathiepin-4-carboxylic acid 3-(4-phenylpiperazino)propyl ester Formula: C25H30N2O5S MolecularWeight: 470.5811

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)C(SC2=C(O1)C=CC(=C2)OC)C(=O)OCCCN3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CC1C(=O)C(SC2=C(O1)C=CC(=C2)OC)C(=O)OCCCN3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C25H30N2O5S/c1-18-23(28)24(33-22-17-20(30-2)9-10-21(22)32-18)25(29)31-16-6-11-26-12-14-27(15-13-26)19-7-4-3-5-8-19/h3-5,7-10,17-18,24H,6,11-16H2,1-2H3