N-(2-hydroxyethyl)-7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxamide

• ChemBase ID: 214545
• Molecular Formular: C14H15NO5S
• Molecular Mass: 309.3376
• Monoisotopic Mass: 309.06709359
• SMILES: c1(=O)c2c(cc(s1)C(=O)NCCO)ccc(c2OC)OC
• Canonical SMILES: OCCNC(=O)c1cc2ccc(c(c2c(=O)s1)OC)OC
• InChI: InChI=1S/C14H15NO5S/c1-19-9-4-3-8-7-10(13(17)15-5-6-16)21-14(18)11(8)12(9)20-2/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
• InChIKey: QGZYNLSQTOZXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-7,8-dimethoxy-1-oxoisothiochromene-3-carboxamide

Database IDs

• PubChem SID: 164270455
• PubChem CID: 1741678

CALCULATED PROPERTIES

• Acid pKa: 14.329281
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.53560024
• LogD (pH = 7.4): 0.5356013
• Log P: 0.5356014
• Molar Refractivity: 81.1722 cm^3
• Polarizability: 30.569515 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds