3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(thiophen-3-yl)ethyl]propanamide

• ChemBase ID: 216452
• Molecular Formular: C22H21NO4S
• Molecular Mass: 395.47144
• Monoisotopic Mass: 395.11912916
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCc1cscc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCc1cscc1
• InChI: InChI=1S/C22H21NO4S/c1-13-11-26-19-10-20-18(9-17(13)19)14(2)16(22(25)27-20)3-4-21(24)23-7-5-15-6-8-28-12-15/h6,8-12H,3-5,7H2,1-2H3,(H,23,24)
• InChIKey: JBGOSALCRHJKPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(thiophen-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(thiophen-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164272362
• PubChem CID: 8016118

CALCULATED PROPERTIES

• Acid pKa: 15.095054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9300542
• LogD (pH = 7.4): 3.9300547
• Log P: 3.930055
• Molar Refractivity: 108.1297 cm^3
• Polarizability: 42.33659 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds