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

Systemtic Name: 3-(4-phenylpiperazin-1-yl)propyl 2,7-dimethyl-3-oxidanylidene-1,5-benzoxathiepine-4-carboxylate Openeye Name: 3-(4-phenylpiperazin-1-yl)propyl 2,7-dimethyl-3-oxo-1,5-benzoxathiepine-4-carboxylate CAS Name: 2,7-dimethyl-3-oxo-1,5-benzoxathiepin-4-carboxylic acid 3-(4-phenyl-1-piperazinyl)propyl ester IUPAC Name: 3-(4-phenylpiperazin-1-yl)propyl 2,7-dimethyl-3-oxo-1,5-benzoxathiepine-4-carboxylate Traditional Name: 3-keto-2,7-dimethyl-1,5-benzoxathiepin-4-carboxylic acid 3-(4-phenylpiperazino)propyl ester Formula: C25H30N2O4S MolecularWeight: 454.5817

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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