ethyl 6H-thieno[2,3-b]pyrrole-5-carboxylate

• ChemBase ID: 280103
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: c12[nH]c(cc1ccs2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)scc2
• InChI: InChI=1S/C9H9NO2S/c1-2-12-9(11)7-5-6-3-4-13-8(6)10-7/h3-5,10H,2H2,1H3
• InChIKey: KRPJGLCVEYTVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6H-thieno[2,3-b]pyrrole-5-carboxylate
• IUPAC Traditional name: ethyl 6H-thieno[2,3-b]pyrrole-5-carboxylate
• Synonyms: ethyl 6H-thieno[2,3-b]pyrrole-5-carboxylate

Database IDs

• CAS Number: 35357-56-3
• MDL Number: MFCD06761694
• PubChem SID: 180665634
• PubChem CID: 11708220

CALCULATED PROPERTIES

• Acid pKa: 8.328641
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4874744
• LogD (pH = 7.4): 2.4458797
• Log P: 2.4880393
• Molar Refractivity: 49.8262 cm^3
• Polarizability: 19.807545 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.743

Product Information

• Purity: 95%