(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl thiophene-2-carboxylate

• ChemBase ID: 209999
• Molecular Formular: C23H14O5S
• Molecular Mass: 402.41926
• Monoisotopic Mass: 402.05619455
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1sccc1)cc2
• Canonical SMILES: O=C(c1cccs1)Oc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C23H14O5S/c24-22-17-8-7-16(27-23(25)21-6-3-9-29-21)12-19(17)28-20(22)11-14-10-15-4-1-2-5-18(15)26-13-14/h1-12H,13H2/b20-11-
• InChIKey: HBNOIRHPMKZGBG-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl thiophene-2-carboxylate
• IUPAC Traditional name: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl thiophene-2-carboxylate

Database IDs

• PubChem SID: 164265909
• PubChem CID: 1789279

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6273026
• LogD (pH = 7.4): 4.6273026
• Log P: 4.6273026
• Molar Refractivity: 110.3163 cm^3
• Polarizability: 41.34222 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds