2-acetamido-4-(thiophen-2-yl)thiophene-3-carboxylic acid

• ChemBase ID: 31103
• Molecular Formular: C11H9NO3S2
• Molecular Mass: 267.32406
• Monoisotopic Mass: 267.00238515
• SMILES: c1(c(scc1c1sccc1)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1scc(c1C(=O)O)c1cccs1
• InChI: InChI=1S/C11H9NO3S2/c1-6(13)12-10-9(11(14)15)7(5-17-10)8-3-2-4-16-8/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: JVGWTBSLLYTTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-(thiophen-2-yl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-acetamido-4-(thiophen-2-yl)thiophene-3-carboxylic acid
• Synonyms: 5'-(acetylamino)-2,3'-bithiophene-4'-carboxylic acid; 5'-Acetylamino-[2,3']bithiophenyl-4'-carboxylic acid

Database IDs

• MDL Number: MFCD00441476
• PubChem SID: 160994410
• PubChem CID: 4991201

CALCULATED PROPERTIES

• Acid pKa: 3.7020845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0925571
• LogD (pH = 7.4): -0.41533867
• Log P: 2.8893504
• Molar Refractivity: 66.469 cm^3
• Polarizability: 25.883722 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.502

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%