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

Systemtic Name: methyl 2-[5-(2-methoxy-2-oxidanylidene-ethyl)-3-methylsulfanyl-benzo[b][1]benzothiepin-6-yl]ethanoate Openeye Name: methyl 2-[5-(2-methoxy-2-oxo-ethyl)-3-methylsulfanyl-benzo[b][1]benzothiepin-6-yl]acetate CAS Name: 2-[5-(2-methoxy-2-oxoethyl)-3-(methylthio)-6-benzo[b][1]benzothiepinyl]acetic acid methyl ester IUPAC Name: methyl 2-[5-(2-methoxy-2-oxoethyl)-3-methylsulfanylbenzo[b][1]benzothiepin-6-yl]acetate Traditional Name: 2-[5-(2-keto-2-methoxy-ethyl)-3-(methylthio)benzo[b][1]benzothiepin-6-yl]acetic acid methyl ester Formula: C21H20O4S2 MolecularWeight: 400.5111

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=C(C2=C(C=CC(=C2)SC)SC3=CC=CC=C31)CC(=O)OC

Isomeric SMILES

COC(=O)CC1=C(C2=C(C=CC(=C2)SC)SC3=CC=CC=C31)CC(=O)OC

InChI

InChI=1S/C21H20O4S2/c1-24-20(22)11-15-14-6-4-5-7-18(14)27-19-9-8-13(26-3)10-17(19)16(15)12-21(23)25-2/h4-10H,11-12H2,1-3H3