6-formyl-2,4-dimethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

• ChemBase ID: 62494
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: c1(c2c(n(c1C(=O)O)C)cc(s2)C)C=O
• Canonical SMILES: O=Cc1c(C(=O)O)n(c2c1sc(c2)C)C
• InChI: InChI=1S/C10H9NO3S/c1-5-3-7-9(15-5)6(4-12)8(10(13)14)11(7)2/h3-4H,1-2H3,(H,13,14)
• InChIKey: UGFVUPMCZFWRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-formyl-2,4-dimethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylic acid
• Synonyms: 6-Formyl-2,4-dimethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09039901
• PubChem SID: 162028233
• PubChem CID: 18525174

CALCULATED PROPERTIES

• Acid pKa: 4.405924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99205935
• LogD (pH = 7.4): -0.7652495
• Log P: 2.118179
• Molar Refractivity: 57.7051 cm^3
• Polarizability: 22.001942 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false