2-(dimethylamino)-3-(4-methylphenyl)-3H-thieno[2,3-d]imidazole-5-carboxylic acid

• ChemBase ID: 254778
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: n1(c2c(nc1N(C)C)cc(s2)C(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(nc2c1sc(c2)C(=O)O)N(C)C
• InChI: InChI=1S/C15H15N3O2S/c1-9-4-6-10(7-5-9)18-13-11(16-15(18)17(2)3)8-12(21-13)14(19)20/h4-8H,1-3H3,(H,19,20)
• InChIKey: JQRUPZNWWKCJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-3-(4-methylphenyl)-3H-thieno[2,3-d]imidazole-5-carboxylic acid
• IUPAC Traditional name: 2-(dimethylamino)-3-(4-methylphenyl)thieno[2,3-d]imidazole-5-carboxylic acid
• Synonyms: 2-(dimethylamino)-3-(4-methylphenyl)-3H-thieno[2,3-d]imidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09863373
• PubChem SID: 164310688
• PubChem CID: 28818945

CALCULATED PROPERTIES

• Acid pKa: 2.808656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7515692
• LogD (pH = 7.4): 0.40397057
• Log P: 2.48392
• Molar Refractivity: 91.9758 cm^3
• Polarizability: 31.842361 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.454

Product Information

• Purity: 95%