7-hydroxy-3-(4-methoxyphenyl)-8-(thiomorpholin-4-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 228124
• Molecular Formular: C21H21NO4S
• Molecular Mass: 383.46074
• Monoisotopic Mass: 383.11912916
• SMILES: c1(c(=O)c2c(c(CN3CCSCC3)c(cc2)O)oc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCSCC1)O
• InChI: InChI=1S/C21H21NO4S/c1-25-15-4-2-14(3-5-15)18-13-26-21-16(20(18)24)6-7-19(23)17(21)12-22-8-10-27-11-9-22/h2-7,13,23H,8-12H2,1H3
• InChIKey: BPMPOUSHENUIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-methoxyphenyl)-8-(thiomorpholin-4-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-methoxyphenyl)-8-(thiomorpholin-4-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164284034
• PubChem CID: 71755241

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 5.3051105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7951142
• LogD (pH = 7.4): 1.7216703
• Log P: 1.917471
• Molar Refractivity: 108.0871 cm^3
• Polarizability: 41.45097 Å^3
• Polar Surface Area: 59.0 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds