3-(4-phenylpiperazin-1-yl)propyl 2-methyl-3-oxidanyl-4,5-dihydro-3H-1-benzothiepine-2-carboxylate

Systemtic Name: 3-(4-phenylpiperazin-1-yl)propyl 2-methyl-3-oxidanyl-4,5-dihydro-3H-1-benzothiepine-2-carboxylate Openeye Name: 3-(4-phenylpiperazin-1-yl)propyl 3-hydroxy-2-methyl-4,5-dihydro-3H-1-benzothiepine-2-carboxylate CAS Name: 3-hydroxy-2-methyl-4,5-dihydro-3H-1-benzothiepin-2-carboxylic acid 3-(4-phenyl-1-piperazinyl)propyl ester IUPAC Name: 3-(4-phenylpiperazin-1-yl)propyl 3-hydroxy-2-methyl-4,5-dihydro-3H-1-benzothiepine-2-carboxylate Traditional Name: 3-hydroxy-2-methyl-4,5-dihydro-3H-1-benzothiepin-2-carboxylic acid 3-(4-phenylpiperazino)propyl ester Formula: C25H32N2O3S MolecularWeight: 440.59818

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(CCC2=CC=CC=C2S1)O)C(=O)OCCCN3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CC1(C(CCC2=CC=CC=C2S1)O)C(=O)OCCCN3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C25H32N2O3S/c1-25(23(28)13-12-20-8-5-6-11-22(20)31-25)24(29)30-19-7-14-26-15-17-27(18-16-26)21-9-3-2-4-10-21/h2-6,8-11,23,28H,7,12-19H2,1H3