4-{[5-(pyridin-2-yl)thiophen-2-yl]sulfonyl}morpholine-2-carboxylic acid

• ChemBase ID: 472005
• Molecular Formular: C14H14N2O5S2
• Molecular Mass: 354.40136
• Monoisotopic Mass: 354.03441356
• SMILES: S(=O)(=O)(c1sc(cc1)c1ncccc1)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)S(=O)(=O)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C14H14N2O5S2/c17-14(18)11-9-16(7-8-21-11)23(19,20)13-5-4-12(22-13)10-3-1-2-6-15-10/h1-6,11H,7-9H2,(H,17,18)
• InChIKey: BZVKJXVXQXDLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(pyridin-2-yl)thiophen-2-yl]sulfonyl}morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-[5-(pyridin-2-yl)thiophen-2-ylsulfonyl]morpholine-2-carboxylic acid
• Synonyms: 4-{[5-(2-pyridinyl)-2-thienyl]sulfonyl}-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5612285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9364316
• LogD (pH = 7.4): -2.1712747
• Log P: 0.72552204
• Molar Refractivity: 81.5708 cm^3
• Polarizability: 34.13371 Å^3
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.11
• LOG S: -2.34
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 3