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

• ChemBase ID: 223358
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCSCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N1CCSCC1)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C21H23NO4S/c1-11-14(4)25-19-13(3)20-16(9-15(11)19)12(2)17(21(24)26-20)10-18(23)22-5-7-27-8-6-22/h9H,5-8,10H2,1-4H3
• InChIKey: JEHYMGWVGWGZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279268
• PubChem CID: 49652163

CALCULATED PROPERTIES

• Acid pKa: 14.722461
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9897273
• LogD (pH = 7.4): 2.9897273
• Log P: 2.9897275
• Molar Refractivity: 107.503 cm^3
• Polarizability: 41.796944 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