3-(4-phenylpiperazin-1-yl)propyl 8-methoxy-2-methyl-3-oxidanyl-4,5-dihydro-3H-1-benzothiepine-2-carboxylate

Systemtic Name: 3-(4-phenylpiperazin-1-yl)propyl 8-methoxy-2-methyl-3-oxidanyl-4,5-dihydro-3H-1-benzothiepine-2-carboxylate Openeye Name: 3-(4-phenylpiperazin-1-yl)propyl 3-hydroxy-8-methoxy-2-methyl-4,5-dihydro-3H-1-benzothiepine-2-carboxylate CAS Name: 3-hydroxy-8-methoxy-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-8-methoxy-2-methyl-4,5-dihydro-3H-1-benzothiepine-2-carboxylate Traditional Name: 3-hydroxy-8-methoxy-2-methyl-4,5-dihydro-3H-1-benzothiepin-2-carboxylic acid 3-(4-phenylpiperazino)propyl ester Formula: C26H34N2O4S MolecularWeight: 470.62416

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(CCC2=C(S1)C=C(C=C2)OC)O)C(=O)OCCCN3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CC1(C(CCC2=C(S1)C=C(C=C2)OC)O)C(=O)OCCCN3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C26H34N2O4S/c1-26(24(29)12-10-20-9-11-22(31-2)19-23(20)33-26)25(30)32-18-6-13-27-14-16-28(17-15-27)21-7-4-3-5-8-21/h3-5,7-9,11,19,24,29H,6,10,12-18H2,1-2H3