5-[(4-methylsulfanylphenyl)methyl]-6-oxidanylidene-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

Systemtic Name: 5-[(4-methylsulfanylphenyl)methyl]-6-oxidanylidene-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide Openeye Name: 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(3-pyridylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide CAS Name: 5-[[4-(methylthio)phenyl]methyl]-6-oxo-N-(3-pyridinylmethyl)-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name: 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide Traditional Name: 6-keto-5-[4-(methylthio)benzyl]-N-(3-pyridylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide Formula: C28H23N3O2S2 MolecularWeight: 497.63112

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCC4=CN=CC=C4)SC5=CC=CC=C5C2=O

Isomeric SMILES

CSC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCC4=CN=CC=C4)SC5=CC=CC=C5C2=O

InChI

InChI=1S/C28H23N3O2S2/c1-34-22-11-8-19(9-12-22)18-31-24-15-21(27(32)30-17-20-5-4-14-29-16-20)10-13-26(24)35-25-7-3-2-6-23(25)28(31)33/h2-16H,17-18H2,1H3,(H,30,32)