(2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl thiophene-2-carboxylate

• ChemBase ID: 199458
• Molecular Formular: C22H14O6S
• Molecular Mass: 406.40796
• Monoisotopic Mass: 406.05110917
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)c1sccc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1cccs1
• InChI: InChI=1S/C22H14O6S/c1-26-21(24)14-6-4-13(5-7-14)11-18-20(23)16-9-8-15(12-17(16)28-18)27-22(25)19-3-2-10-29-19/h2-12H,1H3/b18-11-
• InChIKey: LRLZYGINRNOTCS-WQRHYEAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl thiophene-2-carboxylate
• IUPAC Traditional name: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-1-benzofuran-6-yl thiophene-2-carboxylate

Database IDs

• PubChem SID: 164255368
• PubChem CID: 1755480

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.780068
• LogD (pH = 7.4): 4.780068
• Log P: 4.780068
• Molar Refractivity: 107.7644 cm^3
• Polarizability: 40.55816 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds