2-{4H,5H,6H-cyclopenta[b]thiophen-2-ylformamido}acetic acid

• ChemBase ID: 268519
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: c1(sc2c(c1)CCC2)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1sc2c(c1)CCC2
• InChI: InChI=1S/C10H11NO3S/c12-9(13)5-11-10(14)8-4-6-2-1-3-7(6)15-8/h4H,1-3,5H2,(H,11,14)(H,12,13)
• InChIKey: DZFKDPXSJIPOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,6H-cyclopenta[b]thiophen-2-ylformamido}acetic acid
• IUPAC Traditional name: {4H,5H,6H-cyclopenta[b]thiophen-2-ylformamido}acetic acid
• Synonyms: 2-{4H,5H,6H-cyclopenta[b]thiophen-2-ylformamido}acetic acid

Database IDs

• MDL Number: MFCD09813933
• PubChem SID: 164324429
• PubChem CID: 20118296

CALCULATED PROPERTIES

• Acid pKa: 4.0493793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11641687
• LogD (pH = 7.4): -1.551514
• Log P: 1.5785518
• Molar Refractivity: 55.8269 cm^3
• Polarizability: 20.792751 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.505

Product Information

• Purity: 95%