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

Systemtic Name: 4-(4-phenylpiperazin-1-yl)butyl 7-methoxy-2-methyl-3-oxidanylidene-1,5-benzoxathiepine-4-carboxylate Openeye Name: 4-(4-phenylpiperazin-1-yl)butyl 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 4-(4-phenyl-1-piperazinyl)butyl ester IUPAC Name: 4-(4-phenylpiperazin-1-yl)butyl 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 4-(4-phenylpiperazino)butyl ester Formula: C26H32N2O5S MolecularWeight: 484.60768

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)C(SC2=C(O1)C=CC(=C2)OC)C(=O)OCCCCN3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CC1C(=O)C(SC2=C(O1)C=CC(=C2)OC)C(=O)OCCCCN3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C26H32N2O5S/c1-19-24(29)25(34-23-18-21(31-2)10-11-22(23)33-19)26(30)32-17-7-6-12-27-13-15-28(16-14-27)20-8-4-3-5-9-20/h3-5,8-11,18-19,25H,6-7,12-17H2,1-2H3