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

• ChemBase ID: 101240
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: c1(n(c2c(c1)scc2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n1C)ccs2
• InChI: InChI=1S/C9H9NO2S/c1-10-6-3-4-13-8(6)5-7(10)9(11)12-2/h3-5H,1-2H3
• InChIKey: XEUNAKNOKLBKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 857284-01-6
• MDL Number: MFCD07772839
• PubChem SID: 162087620
• PubChem CID: 6623157

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.10571
• LogD (pH = 7.4): 2.10571
• Log P: 2.10571
• Molar Refractivity: 50.8339 cm^3
• Polarizability: 20.370573 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%