4-[2-(2-dimethylaminoethyloxy)-6-ethyl-benzo[b][1]benzothiepin-5-yl]phenol; ethyl ethanoate

Systemtic Name: 4-[2-(2-dimethylaminoethyloxy)-6-ethyl-benzo[b][1]benzothiepin-5-yl]phenol; ethyl ethanoate Openeye Name: 4-[2-(2-dimethylaminoethyloxy)-6-ethyl-benzo[b][1]benzothiepin-5-yl]phenol; ethyl acetate CAS Name: acetic acid ethyl ester; 4-[2-(2-dimethylaminoethyloxy)-6-ethyl-5-benzo[b][1]benzothiepinyl]phenol IUPAC Name: 4-[2-(2-dimethylaminoethyloxy)-6-ethylbenzo[b][1]benzothiepin-5-yl]phenol; ethyl acetate Traditional Name: acetic acid ethyl ester; 4-[2-(2-dimethylaminoethyloxy)-6-ethyl-benzo[b][1]benzothiepin-5-yl]phenol Formula: C134H143N5O12S5 MolecularWeight: 2175.92052

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SC3=CC=CC=C31)C4=CC=C(C=C4)O.CCOC(=O)C

Isomeric SMILES

CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SC3=CC=CC=C31)C4=CC=C(C=C4)O.CCOC(=O)C

InChI

InChI=1S/5C26H27NO2S.C4H8O2/c5*1-4-21-22-7-5-6-8-24(22)30-25-17-20(29-16-15-27(2)3)13-14-23(25)26(21)18-9-11-19(28)12-10-18;1-3-6-4(2)5/h5*5-14,17,28H,4,15-16H2,1-3H3;3H2,1-2H3