N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 217662
• Molecular Formular: C17H19NO7S
• Molecular Mass: 381.40026
• Monoisotopic Mass: 381.08822295
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C17H19NO7S/c1-9-11-4-3-10(24-2)5-15(11)25-17(21)12(9)6-16(20)18-13-7-26(22,23)8-14(13)19/h3-5,13-14,19H,6-8H2,1-2H3,(H,18,20)
• InChIKey: AMBFLIPUZQEWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164273572
• PubChem CID: 16407660

CALCULATED PROPERTIES

• Acid pKa: 12.615049
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0485173
• LogD (pH = 7.4): -1.0485196
• Log P: -1.0485172
• Molar Refractivity: 90.8707 cm^3
• Polarizability: 36.52492 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds