N-(3-bromanyl-4-methyl-phenyl)-8,9-dimethoxy-2-methyl-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine

Systemtic Name: N-(3-bromanyl-4-methyl-phenyl)-8,9-dimethoxy-2-methyl-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine Openeye Name: N-(3-bromo-4-methyl-phenyl)-8,9-dimethoxy-2-methyl-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine CAS Name: N-(3-bromo-4-methylphenyl)-8,9-dimethoxy-2-methyl-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine IUPAC Name: N-(3-bromo-4-methylphenyl)-8,9-dimethoxy-2-methyl-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-amine Traditional Name: (3-bromo-4-methyl-phenyl)-(8,9-dimethoxy-2-methyl-5,6-dihydropyrimido[4,5-b][1,4]benzothiazepin-4-yl)amine Formula: C21H21BrN4O2S MolecularWeight: 473.38604

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC2=C3C(=NC(=N2)C)SC4=CC(=C(C=C4CN3)OC)OC)Br

Isomeric SMILES

CC1=C(C=C(C=C1)NC2=C3C(=NC(=N2)C)SC4=CC(=C(C=C4CN3)OC)OC)Br

InChI

InChI=1S/C21H21BrN4O2S/c1-11-5-6-14(8-15(11)22)26-20-19-21(25-12(2)24-20)29-18-9-17(28-4)16(27-3)7-13(18)10-23-19/h5-9,23H,10H2,1-4H3,(H,24,25,26)