methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate

• ChemBase ID: 77244
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: s1c2c(cc1)[nH]c(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C8H7NO2S/c1-11-8(10)6-4-7-5(9-6)2-3-12-7/h2-4,9H,1H3
• InChIKey: SBBZXGMGOKVVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
• IUPAC Traditional name: methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
• Synonyms: Methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate 97%; Methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate

Database IDs

• CAS Number: 82782-85-2
• MDL Number: MFCD06797484
• PubChem SID: 162042117
• PubChem CID: 4058811

CALCULATED PROPERTIES

• Acid pKa: 11.083407
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.882033
• LogD (pH = 7.4): 1.8819549
• Log P: 1.882034
• Molar Refractivity: 45.9372 cm^3
• Polarizability: 18.636156 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%