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

• ChemBase ID: 223503
• Molecular Formular: C20H21NO4S
• Molecular Mass: 371.45004
• Monoisotopic Mass: 371.11912916
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H21NO4S/c1-12-11-24-17-10-18-16(9-15(12)17)13(2)14(20(23)25-18)3-4-19(22)21-5-7-26-8-6-21/h9-11H,3-8H2,1-2H3
• InChIKey: ZHKYHDCJGMORGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279413
• PubChem CID: 49652272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7213123
• LogD (pH = 7.4): 2.7213132
• Log P: 2.7213132
• Molar Refractivity: 101.9131 cm^3
• Polarizability: 40.10975 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