3-{2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl}-4-hydroxy-6-methyl-2H-pyran-2-one

• ChemBase ID: 182729
• Molecular Formular: C23H22N2O3S
• Molecular Mass: 406.49738
• Monoisotopic Mass: 406.13511357
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1ccc(N(C)C)cc1)cccc2
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C1=Nc2ccccc2SC(C1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H22N2O3S/c1-14-12-19(26)22(23(27)28-14)18-13-21(15-8-10-16(11-9-15)25(2)3)29-20-7-5-4-6-17(20)24-18/h4-12,21,26H,13H2,1-3H3
• InChIKey: DFKDXSLPCQWBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl}-4-hydroxy-6-methyl-2H-pyran-2-one
• IUPAC Traditional name: 3-{2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl}-4-hydroxy-6-methylpyran-2-one

Database IDs

• PubChem SID: 164238639
• PubChem CID: 16395521

CALCULATED PROPERTIES

• Acid pKa: 7.2398944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.779896
• LogD (pH = 7.4): 4.4858623
• Log P: 4.878996
• Molar Refractivity: 121.8869 cm^3
• Polarizability: 44.51694 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds