4,5-bis(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazole

• ChemBase ID: 5999
• Molecular Formular: C21H18N2O2S
• Molecular Mass: 362.44482
• Monoisotopic Mass: 362.10889883
• SMILES: c1c(ccc(c1)OC)c1c(c2ccc(cc2)OC)[nH]c(c2cccs2)n1
• Canonical SMILES: COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1cccs1
• InChI: InChI=1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)
• InChIKey: XBMULXNXJLWLLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-bis(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazole
• IUPAC Traditional name: 4,5-bis(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazole
• Synonyms: 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole

Database IDs

• PubChem SID: 99444854; 160969424
• PubChem CID: 1122713

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.404127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9138494
• LogD (pH = 7.4): 4.941254
• Log P: 4.9416537
• Molar Refractivity: 113.7086 cm^3
• Polarizability: 43.078545 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.29
• LOG S: -5.55
• Solubility (Water): 1.02e-03 g/l

DETAILS

DrugBank - DB08383

Drug information: experimental