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

• ChemBase ID: 223360
• Molecular Formular: C20H21NO4S
• Molecular Mass: 371.45004
• Monoisotopic Mass: 371.11912916
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C20H21NO4S/c1-11-13(3)24-17-10-18-15(8-14(11)17)12(2)16(20(23)25-18)9-19(22)21-4-6-26-7-5-21/h8,10H,4-7,9H2,1-3H3
• InChIKey: GUAJIXXXFRQVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279270
• PubChem CID: 49652165

CALCULATED PROPERTIES

• Acid pKa: 14.723979
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.476306
• LogD (pH = 7.4): 2.476306
• Log P: 2.476306
• Molar Refractivity: 102.4618 cm^3
• Polarizability: 40.0317 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