1,1,3,3-tetraethyl 2-(thiophen-2-yl)propane-1,1,3,3-tetracarboxylate

• ChemBase ID: 86107
• Molecular Formular: C19H26O8S
• Molecular Mass: 414.46994
• Monoisotopic Mass: 414.13483879
• SMILES: s1c(ccc1)C(C(C(=O)OCC)C(=O)OCC)C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(C(C(=O)OCC)C(=O)OCC)c1cccs1)C(=O)OCC
• InChI: InChI=1S/C19H26O8S/c1-5-24-16(20)14(17(21)25-6-2)13(12-10-9-11-28-12)15(18(22)26-7-3)19(23)27-8-4/h9-11,13-15H,5-8H2,1-4H3
• InChIKey: NCTCUJPYKLGLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3-tetraethyl 2-(thiophen-2-yl)propane-1,1,3,3-tetracarboxylate
• IUPAC Traditional name: 1,1,3,3-tetraethyl 2-(thiophen-2-yl)propane-1,1,3,3-tetracarboxylate
• Synonyms: tetraethyl 2-(2-thienyl)propane-1,1,3,3-tetracarboxylate

Database IDs

• MDL Number: MFCD02090179
• PubChem SID: 162073223
• PubChem CID: 2797611

CALCULATED PROPERTIES

• Acid pKa: 6.3302054
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2596831
• LogD (pH = 7.4): 1.2222674
• Log P: 2.859956
• Molar Refractivity: 100.4027 cm^3
• Polarizability: 39.844555 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true