2-(N-methyl4,5-dimethylthiophene-2-amido)benzoic acid

• ChemBase ID: 245473
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: c1(C(=O)N(c2c(C(=O)O)cccc2)C)sc(c(c1)C)C
• Canonical SMILES: O=C(N(c1ccccc1C(=O)O)C)c1sc(c(c1)C)C
• InChI: InChI=1S/C15H15NO3S/c1-9-8-13(20-10(9)2)14(17)16(3)12-7-5-4-6-11(12)15(18)19/h4-8H,1-3H3,(H,18,19)
• InChIKey: WMZWPBOHAYMLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl4,5-dimethylthiophene-2-amido)benzoic acid
• IUPAC Traditional name: 2-(N-methyl4,5-dimethylthiophene-2-amido)benzoic acid
• Synonyms: 2-(N-methyl4,5-dimethylthiophene-2-amido)benzoic acid

Database IDs

• MDL Number: MFCD13668470
• PubChem SID: 164301383
• PubChem CID: 43355724

CALCULATED PROPERTIES

• Acid pKa: 3.5174904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6840898
• LogD (pH = 7.4): 0.28885517
• Log P: 3.6589432
• Molar Refractivity: 78.951 cm^3
• Polarizability: 29.323563 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.293

Product Information

• Purity: 95%