4H-thieno[3,2-b]pyrrole-5-carbonyl chloride

• ChemBase ID: 101223
• Molecular Formular: C7H4ClNOS
• Molecular Mass: 185.63076
• Monoisotopic Mass: 184.97021243
• SMILES: c1([nH]c2c(c1)scc2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C7H4ClNOS/c8-7(10)5-3-6-4(9-5)1-2-11-6/h1-3,9H
• InChIKey: VNQRJHHQMJRWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-thieno[3,2-b]pyrrole-5-carbonyl chloride
• IUPAC Traditional name: 4H-thieno[3,2-b]pyrrole-5-carbonyl chloride
• Synonyms: 4H-thieno[3,2-b]pyrrole-5-carbonyl chloride

Database IDs

• CAS Number: 182553-05-5
• MDL Number: MFCD07368543
• PubChem SID: 162087906
• PubChem CID: 4961255

CALCULATED PROPERTIES

• Acid pKa: 9.1773815
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0693893
• LogD (pH = 7.4): 2.063166
• Log P: 2.0694695
• Molar Refractivity: 45.0266 cm^3
• Polarizability: 17.954908 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%