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

• ChemBase ID: 223408
• Molecular Formular: C22H25NO4S
• Molecular Mass: 399.5032
• Monoisotopic Mass: 399.15042929
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCSCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N1CCSCC1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C22H25NO4S/c1-12-15(4)26-20-14(3)21-18(11-17(12)20)13(2)16(22(25)27-21)5-6-19(24)23-7-9-28-10-8-23/h11H,5-10H2,1-4H3
• InChIKey: BDVOHBPOSHOMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279318
• PubChem CID: 49652202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.434295
• LogD (pH = 7.4): 3.4342961
• Log P: 3.4342961
• Molar Refractivity: 112.104 cm^3
• Polarizability: 43.638084 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds