ethyl 4H-thieno[3,2-b]pyrrole-2-carboxylate

• ChemBase ID: 180535
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: [nH]1c2c(cc1)sc(c2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1)[nH]cc2
• InChI: InChI=1S/C9H9NO2S/c1-2-12-9(11)8-5-6-7(13-8)3-4-10-6/h3-5,10H,2H2,1H3
• InChIKey: GTLCVBJBTFWUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4H-thieno[3,2-b]pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4H-thieno[3,2-b]pyrrole-2-carboxylate
• Synonyms: 4H-Thieno[3,2-b]pyrrole-2-carboxylic acid, ethyl ester

Database IDs

• CAS Number: 848243-85-6
• PubChem SID: 164236445
• PubChem CID: 25258328

CALCULATED PROPERTIES

• Acid pKa: 13.4407835
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.45128
• LogD (pH = 7.4): 2.4512799
• Log P: 2.45128
• Molar Refractivity: 50.5924 cm^3
• Polarizability: 20.46622 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true