N-(2-hydroxyethyl)-4H,5H,6H-cyclopenta[b]thiophene-2-carboxamide

• ChemBase ID: 230002
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: c1(sc2c(c1)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1sc2c(c1)CCC2
• InChI: InChI=1S/C10H13NO2S/c12-5-4-11-10(13)9-6-7-2-1-3-8(7)14-9/h6,12H,1-5H2,(H,11,13)
• InChIKey: QDXBGNYSRCNQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-4H,5H,6H-cyclopenta[b]thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-4H,5H,6H-cyclopenta[b]thiophene-2-carboxamide
• Synonyms: 5,6-Dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid (2-hydroxy-ethyl)-amide

Database IDs

• MDL Number: MFCD03151885
• PubChem SID: 164285912
• PubChem CID: 3868055

CALCULATED PROPERTIES

• Acid pKa: 14.581525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4104664
• LogD (pH = 7.4): 1.4104664
• Log P: 1.4104666
• Molar Refractivity: 56.0346 cm^3
• Polarizability: 20.820124 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%