methyl 2-[3-ethyl-5-(2-methoxy-2-oxidanylidene-ethyl)benzo[b][1]benzothiepin-6-yl]ethanoate

Systemtic Name: methyl 2-[3-ethyl-5-(2-methoxy-2-oxidanylidene-ethyl)benzo[b][1]benzothiepin-6-yl]ethanoate Openeye Name: methyl 2-[3-ethyl-5-(2-methoxy-2-oxo-ethyl)benzo[b][1]benzothiepin-6-yl]acetate CAS Name: 2-[3-ethyl-5-(2-methoxy-2-oxoethyl)-6-benzo[b][1]benzothiepinyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-ethyl-5-(2-methoxy-2-oxoethyl)benzo[b][1]benzothiepin-6-yl]acetate Traditional Name: 2-[3-ethyl-5-(2-keto-2-methoxy-ethyl)benzo[b][1]benzothiepin-6-yl]acetic acid methyl ester Formula: C22H22O4S MolecularWeight: 382.47268

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)SC3=CC=CC=C3C(=C2CC(=O)OC)CC(=O)OC

Isomeric SMILES

CCC1=CC2=C(C=C1)SC3=CC=CC=C3C(=C2CC(=O)OC)CC(=O)OC

InChI

InChI=1S/C22H22O4S/c1-4-14-9-10-20-18(11-14)17(13-22(24)26-3)16(12-21(23)25-2)15-7-5-6-8-19(15)27-20/h5-11H,4,12-13H2,1-3H3