ethyl 5-cyano-3,4-dimethylthieno[2,3-b]thiophene-2-carboxylate

• ChemBase ID: 82571
• Molecular Formular: C12H11NO2S2
• Molecular Mass: 265.35124
• Monoisotopic Mass: 265.0231206
• SMILES: s1c(c(c2c1sc(c2C)C#N)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(c(s2)C#N)C
• InChI: InChI=1S/C12H11NO2S2/c1-4-15-11(14)10-7(3)9-6(2)8(5-13)16-12(9)17-10/h4H2,1-3H3
• InChIKey: AVADGSSQORDQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-3,4-dimethylthieno[2,3-b]thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-3,4-dimethylthieno[2,3-b]thiophene-2-carboxylate
• Synonyms: ethyl 5-cyano-3,4-dimethylthieno[2,3-b]thiophene-2-carboxylate

Database IDs

• CAS Number: 175202-57-0
• MDL Number: MFCD00085065
• PubChem SID: 162069690
• PubChem CID: 2778767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.493119
• LogD (pH = 7.4): 4.493119
• Log P: 4.493119
• Molar Refractivity: 67.5745 cm^3
• Polarizability: 26.197128 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%