3-[5-(ethanesulfonyl)thiophen-2-yl]-2-methoxypyridine

• ChemBase ID: 607180
• Molecular Formular: C12H13NO3S2
• Molecular Mass: 283.36652
• Monoisotopic Mass: 283.03368528
• SMILES: c1(S(=O)(=O)CC)sc(c2c(nccc2)OC)cc1
• Canonical SMILES: COc1ncccc1c1ccc(s1)S(=O)(=O)CC
• InChI: InChI=1S/C12H13NO3S2/c1-3-18(14,15)11-7-6-10(17-11)9-5-4-8-13-12(9)16-2/h4-8H,3H2,1-2H3
• InChIKey: NCPTWZJFSXKFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(ethanesulfonyl)thiophen-2-yl]-2-methoxypyridine
• IUPAC Traditional name: 3-[5-(ethanesulfonyl)thiophen-2-yl]-2-methoxypyridine
• Synonyms: 3-[5-(ethylsulfonyl)-2-thienyl]-2-methoxypyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -2.86

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.94501
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1316824
• LogD (pH = 7.4): 2.1320302
• Log P: 2.1320348
• Molar Refractivity: 70.533 cm^3
• Polarizability: 29.425535 Å^3
• Polar Surface Area: 56.26 Å^2