3-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 570516
• Molecular Formular: C12H12N2O2S2
• Molecular Mass: 280.36588
• Monoisotopic Mass: 280.03401963
• SMILES: S1(=O)(=O)CC(n2c(c3c(ccs3)C)ncc2)C=C1
• Canonical SMILES: Cc1ccsc1c1nccn1C1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H12N2O2S2/c1-9-2-6-17-11(9)12-13-4-5-14(12)10-3-7-18(15,16)8-10/h2-7,10H,8H2,1H3
• InChIKey: VQKBTPKUFFSDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[2-(3-methylthiophen-2-yl)imidazol-1-yl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 1-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(3-methyl-2-thienyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.65848
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2435278
• LogD (pH = 7.4): 1.4855738
• Log P: 1.49004
• Molar Refractivity: 81.4033 cm^3
• Polarizability: 28.422344 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.78
• LOG S: -1.91
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2