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

• ChemBase ID: 182080
• Molecular Formular: C22H19NO4S
• Molecular Mass: 393.45556
• Monoisotopic Mass: 393.10347909
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1cc(OC)ccc1)cccc2
• Canonical SMILES: COc1cccc(c1)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C22H19NO4S/c1-13-10-18(24)21(22(25)27-13)17-12-20(14-6-5-7-15(11-14)26-2)28-19-9-4-3-8-16(19)23-17/h3-11,20,24H,12H2,1-2H3
• InChIKey: TWLXYYSTPFJSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237990
• PubChem CID: 5717491

CALCULATED PROPERTIES

• Acid pKa: 7.066333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.601653
• LogD (pH = 7.4): 4.1144075
• Log P: 4.613281
• Molar Refractivity: 113.9215 cm^3
• Polarizability: 42.211933 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds