2-(dimethylamino)-3-phenyl-3H-thieno[2,3-d]imidazole-5-carboxylic acid

• ChemBase ID: 255259
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: n1(c2c(nc1N(C)C)cc(s2)C(=O)O)c1ccccc1
• Canonical SMILES: CN(c1nc2c(n1c1ccccc1)sc(c2)C(=O)O)C
• InChI: InChI=1S/C14H13N3O2S/c1-16(2)14-15-10-8-11(13(18)19)20-12(10)17(14)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,18,19)
• InChIKey: CWLSHTBILLOJON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-3-phenyl-3H-thieno[2,3-d]imidazole-5-carboxylic acid
• IUPAC Traditional name: 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylic acid
• Synonyms: 2-(dimethylamino)-3-phenyl-3H-thieno[2,3-d]imidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09297518
• PubChem SID: 164311169
• PubChem CID: 17407269

CALCULATED PROPERTIES

• Acid pKa: 2.8086562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2843693
• LogD (pH = 7.4): -0.063229255
• Log P: 2.0167186
• Molar Refractivity: 86.9346 cm^3
• Polarizability: 30.081648 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.955

Product Information

• Purity: 95%