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

• ChemBase ID: 183632
• Molecular Formular: C24H23NO3S
• Molecular Mass: 405.50932
• Monoisotopic Mass: 405.1398646
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1ccc(cc1)C(C)C)cccc2
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C1=Nc2ccccc2SC(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H23NO3S/c1-14(2)16-8-10-17(11-9-16)22-13-19(23-20(26)12-15(3)28-24(23)27)25-18-6-4-5-7-21(18)29-22/h4-12,14,22,26H,13H2,1-3H3
• InChIKey: REBZSKNSOWQRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239542
• PubChem CID: 5717402

CALCULATED PROPERTIES

• Acid pKa: 7.218867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.007745
• LogD (pH = 7.4): 5.615184
• Log P: 6.015961
• Molar Refractivity: 121.6491 cm^3
• Polarizability: 45.1447 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds