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

• ChemBase ID: 223827
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCSCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N1CCSCC1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C21H23NO4S/c1-12-11-25-19-14(3)20-17(10-16(12)19)13(2)15(21(24)26-20)4-5-18(23)22-6-8-27-9-7-22/h10-11H,4-9H2,1-3H3
• InChIKey: DOHUUSWFGDWDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279737
• PubChem CID: 49652521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2347338
• LogD (pH = 7.4): 3.2347348
• Log P: 3.2347348
• Molar Refractivity: 106.9543 cm^3
• Polarizability: 41.87519 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