3,5-dimethyl-6-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 223596
• Molecular Formular: C19H19NO4S
• Molecular Mass: 357.42346
• Monoisotopic Mass: 357.10347909
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H19NO4S/c1-11-10-23-16-9-17-14(7-13(11)16)12(2)15(19(22)24-17)8-18(21)20-3-5-25-6-4-20/h7,9-10H,3-6,8H2,1-2H3
• InChIKey: KXQLTAXGUVTACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-6-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3,5-dimethyl-6-[2-oxo-2-(thiomorpholin-4-yl)ethyl]furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164279506
• PubChem CID: 49652347

CALCULATED PROPERTIES

• Acid pKa: 14.72399
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2767446
• LogD (pH = 7.4): 2.2767446
• Log P: 2.2767446
• Molar Refractivity: 97.3121 cm^3
• Polarizability: 38.269234 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds