2-(3-chloro-1-benzothiophen-2-yl)-1-(2-methanesulfonylethyl)-1H-imidazole

• ChemBase ID: 855893
• Molecular Formular: C14H13ClN2O2S2
• Molecular Mass: 340.84822
• Monoisotopic Mass: 340.01069735
• SMILES: c1(c2n(CCS(=O)(=O)C)ccn2)sc2c(c1Cl)cccc2
• Canonical SMILES: Clc1c2ccccc2sc1c1nccn1CCS(=O)(=O)C
• InChI: InChI=1S/C14H13ClN2O2S2/c1-21(18,19)9-8-17-7-6-16-14(17)13-12(15)10-4-2-3-5-11(10)20-13/h2-7H,8-9H2,1H3
• InChIKey: QBJYDQJJHXWWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-1-benzothiophen-2-yl)-1-(2-methanesulfonylethyl)-1H-imidazole
• IUPAC Traditional name: 2-(3-chloro-1-benzothiophen-2-yl)-1-(2-methanesulfonylethyl)imidazole
• Synonyms: 2-(3-chloro-1-benzothien-2-yl)-1-[2-(methylsulfonyl)ethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0822952
• LogD (pH = 7.4): 2.2568088
• Log P: 2.2596903
• Molar Refractivity: 95.0075 cm^3
• Polarizability: 35.195236 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -4.15
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4