methyl 2-(2-chloroacetamido)-4H,5H-thieno[2,3-b]thiophene-3-carboxylate

• ChemBase ID: 81588
• Molecular Formular: C10H10ClNO3S2
• Molecular Mass: 291.7743
• Monoisotopic Mass: 290.97906287
• SMILES: s1c(c(c2c1SCC2)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC)CCS2
• InChI: InChI=1S/C10H10ClNO3S2/c1-15-9(14)7-5-2-3-16-10(5)17-8(7)12-6(13)4-11/h2-4H2,1H3,(H,12,13)
• InChIKey: FBLFQOLXOSTEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-4H,5H-thieno[2,3-b]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-4H,5H-thieno[2,3-b]thiophene-3-carboxylate
• Synonyms: methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrothieno[2,3-b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00122163
• PubChem SID: 162068707
• PubChem CID: 2777481

CALCULATED PROPERTIES

• Acid pKa: 9.9337015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0785234
• LogD (pH = 7.4): 3.077333
• Log P: 3.0785384
• Molar Refractivity: 69.2428 cm^3
• Polarizability: 26.248941 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true