N-(4-hydroxyphenyl)-7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxamide

• ChemBase ID: 213911
• Molecular Formular: C18H15NO5S
• Molecular Mass: 357.3804
• Monoisotopic Mass: 357.06709359
• SMILES: c1(=O)c2c(cc(s1)C(=O)Nc1ccc(cc1)O)ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)sc(c2)C(=O)Nc1ccc(cc1)O
• InChI: InChI=1S/C18H15NO5S/c1-23-13-8-3-10-9-14(25-18(22)15(10)16(13)24-2)17(21)19-11-4-6-12(20)7-5-11/h3-9,20H,1-2H3,(H,19,21)
• InChIKey: OKYVQOKUKHABTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-7,8-dimethoxy-1-oxoisothiochromene-3-carboxamide

Database IDs

• PubChem SID: 164269821
• PubChem CID: 1583355

CALCULATED PROPERTIES

• Acid pKa: 9.429732
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9396558
• LogD (pH = 7.4): 2.9356935
• Log P: 2.9397066
• Molar Refractivity: 98.4192 cm^3
• Polarizability: 36.41481 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds