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

• ChemBase ID: 184858
• Molecular Formular: C23H21NO5S
• Molecular Mass: 423.48154
• Monoisotopic Mass: 423.11404378
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1cc(c(cc1)OC)OC)cccc2
• Canonical SMILES: COc1ccc(cc1OC)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C23H21NO5S/c1-13-10-17(25)22(23(26)29-13)16-12-21(30-20-7-5-4-6-15(20)24-16)14-8-9-18(27-2)19(11-14)28-3/h4-11,21,25H,12H2,1-3H3
• InChIKey: CPZTYNWOPDNBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240768
• PubChem CID: 6611669

CALCULATED PROPERTIES

• Acid pKa: 6.9109178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.439073
• LogD (pH = 7.4): 3.8449435
• Log P: 4.4556093
• Molar Refractivity: 120.3847 cm^3
• Polarizability: 44.73738 Å^3
• Polar Surface Area: 77.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds