3,5,9-trimethyl-6-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 223175
• Molecular Formular: C20H21NO4S
• Molecular Mass: 371.45004
• Monoisotopic Mass: 371.11912916
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCSCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N1CCSCC1)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C20H21NO4S/c1-11-10-24-18-13(3)19-15(8-14(11)18)12(2)16(20(23)25-19)9-17(22)21-4-6-26-7-5-21/h8,10H,4-7,9H2,1-3H3
• InChIKey: AGYXOGVXRNWJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,9-trimethyl-6-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3,5,9-trimethyl-6-[2-oxo-2-(thiomorpholin-4-yl)ethyl]furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164279085
• PubChem CID: 49652035

CALCULATED PROPERTIES

• Acid pKa: 14.722473
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.790166
• LogD (pH = 7.4): 2.7901661
• Log P: 2.7901661
• Molar Refractivity: 102.3533 cm^3
• Polarizability: 40.034344 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