N-cyclohexyl-5-[(4-methylsulfanylphenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-2-carboxamide

Systemtic Name: N-cyclohexyl-5-[(4-methylsulfanylphenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-2-carboxamide Openeye Name: N-cyclohexyl-5-[(4-methylsulfanylphenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-2-carboxamide CAS Name: N-cyclohexyl-5-[[4-(methylthio)phenyl]methyl]-6-oxo-2-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name: N-cyclohexyl-5-[(4-methylsulfanylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-2-carboxamide Traditional Name: N-cyclohexyl-6-keto-5-[4-(methylthio)benzyl]benzo[b][1,4]benzothiazepine-2-carboxamide Formula: C28H28N2O2S2 MolecularWeight: 488.66412

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)C(=O)NC4CCCCC4)SC5=CC=CC=C5C2=O

Isomeric SMILES

CSC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)C(=O)NC4CCCCC4)SC5=CC=CC=C5C2=O

InChI

InChI=1S/C28H28N2O2S2/c1-33-22-14-11-19(12-15-22)18-30-24-16-13-20(27(31)29-21-7-3-2-4-8-21)17-26(24)34-25-10-6-5-9-23(25)28(30)32/h5-6,9-17,21H,2-4,7-8,18H2,1H3,(H,29,31)