2-(N-methylthiophene-2-amido)benzoic acid

• ChemBase ID: 252920
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: C(=O)(N(c1c(C(=O)O)cccc1)C)c1sccc1
• Canonical SMILES: O=C(N(c1ccccc1C(=O)O)C)c1cccs1
• InChI: InChI=1S/C13H11NO3S/c1-14(12(15)11-7-4-8-18-11)10-6-3-2-5-9(10)13(16)17/h2-8H,1H3,(H,16,17)
• InChIKey: SAPHZHILWQDBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methylthiophene-2-amido)benzoic acid
• IUPAC Traditional name: 2-(N-methylthiophene-2-amido)benzoic acid
• Synonyms: 2-[methyl(thien-2-ylcarbonyl)amino]benzoic acid; 2-[methyl(2-thienylcarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 351000-22-1
• MDL Number: MFCD00583358
• PubChem SID: 164308830
• PubChem CID: 750789

CALCULATED PROPERTIES

• Acid pKa: 3.517492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5248093
• LogD (pH = 7.4): -0.8704265
• Log P: 2.499661
• Molar Refractivity: 68.8535 cm^3
• Polarizability: 25.817194 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.47

Product Information

• Purity: 95%