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

• ChemBase ID: 216380
• Molecular Formular: C23H23NO4S
• Molecular Mass: 409.49802
• Monoisotopic Mass: 409.13477922
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1cscc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1cscc1
• InChI: InChI=1S/C23H23NO4S/c1-13-15(3)27-20-11-21-19(10-18(13)20)14(2)17(23(26)28-21)4-5-22(25)24-8-6-16-7-9-29-12-16/h7,9-12H,4-6,8H2,1-3H3,(H,24,25)
• InChIKey: VJPKVNXKPMQSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272290
• PubChem CID: 8016061

CALCULATED PROPERTIES

• Acid pKa: 15.105174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.129616
• LogD (pH = 7.4): 4.1296163
• Log P: 4.1296163
• Molar Refractivity: 113.2794 cm^3
• Polarizability: 44.09904 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