ethyl 4-(2-chloroacetamido)-2-(methylsulfanyl)-1-(thiophen-2-ylmethyl)-1H-imidazole-5-carboxylate

• ChemBase ID: 85884
• Molecular Formular: C14H16ClN3O3S2
• Molecular Mass: 373.87814
• Monoisotopic Mass: 373.03216107
• SMILES: n1(c(c(NC(=O)CCl)nc1SC)C(=O)OCC)Cc1cccs1
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)nc(n1Cc1cccs1)SC
• InChI: InChI=1S/C14H16ClN3O3S2/c1-3-21-13(20)11-12(16-10(19)7-15)17-14(22-2)18(11)8-9-5-4-6-23-9/h4-6H,3,7-8H2,1-2H3,(H,16,19)
• InChIKey: VIIJHBVAZBUBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chloroacetamido)-2-(methylsulfanyl)-1-(thiophen-2-ylmethyl)-1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-(2-chloroacetamido)-2-(methylsulfanyl)-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
• Synonyms: ethyl 4-[(2-chloroacetyl)amino]-2-(methylthio)-1-(2-thienylmethyl)-1H-imidazole-5-carboxylate

Database IDs

• MDL Number: MFCD02090142
• PubChem SID: 162073000
• PubChem CID: 2796720

CALCULATED PROPERTIES

• Acid pKa: 10.929613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.328069
• LogD (pH = 7.4): 4.3279495
• Log P: 4.328071
• Molar Refractivity: 94.2253 cm^3
• Polarizability: 35.187107 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true