methyl 3-(5-formylfuran-2-yl)-4-methylthiophene-2-carboxylate

• ChemBase ID: 86250
• Molecular Formular: C12H10O4S
• Molecular Mass: 250.2704
• Monoisotopic Mass: 250.0299798
• SMILES: s1c(c(c2ccc(o2)C=O)c(c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1c1ccc(o1)C=O)C
• InChI: InChI=1S/C12H10O4S/c1-7-6-17-11(12(14)15-2)10(7)9-4-3-8(5-13)16-9/h3-6H,1-2H3
• InChIKey: FQKWEXXBELHYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-formylfuran-2-yl)-4-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(5-formylfuran-2-yl)-4-methylthiophene-2-carboxylate
• Synonyms: methyl 3-(5-formyl-2-furyl)-4-methylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00832844
• PubChem SID: 162073366
• PubChem CID: 2798145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.743001
• LogD (pH = 7.4): 2.743001
• Log P: 2.743001
• Molar Refractivity: 64.003 cm^3
• Polarizability: 24.945835 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true