N-(3-methylsulfanylphenyl)-2-(3-morpholin-4-ylcarbonyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-5-yl)ethanamide

Systemtic Name: N-(3-methylsulfanylphenyl)-2-(3-morpholin-4-ylcarbonyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-5-yl)ethanamide Openeye Name: N-(3-methylsulfanylphenyl)-2-[3-(morpholine-4-carbonyl)-6-oxo-benzo[b][1,4]benzothiazepin-5-yl]acetamide CAS Name: N-[3-(methylthio)phenyl]-2-[3-[4-morpholinyl(oxo)methyl]-6-oxo-5-benzo[b][1,4]benzothiazepinyl]acetamide IUPAC Name: N-(3-methylsulfanylphenyl)-2-[3-(morpholine-4-carbonyl)-6-oxobenzo[b][1,4]benzothiazepin-5-yl]acetamide Traditional Name: 2-[6-keto-3-(morpholine-4-carbonyl)benzo[b][1,4]benzothiazepin-5-yl]-N-[3-(methylthio)phenyl]acetamide Formula: C27H25N3O4S2 MolecularWeight: 519.6351

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)NC(=O)CN2C3=C(C=CC(=C3)C(=O)N4CCOCC4)SC5=CC=CC=C5C2=O

Isomeric SMILES

CSC1=CC=CC(=C1)NC(=O)CN2C3=C(C=CC(=C3)C(=O)N4CCOCC4)SC5=CC=CC=C5C2=O

InChI

InChI=1S/C27H25N3O4S2/c1-35-20-6-4-5-19(16-20)28-25(31)17-30-22-15-18(26(32)29-11-13-34-14-12-29)9-10-24(22)36-23-8-3-2-7-21(23)27(30)33/h2-10,15-16H,11-14,17H2,1H3,(H,28,31)