2-[(2-phenylazetidin-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 323471
• Molecular Formular: C17H18N2O4S2
• Molecular Mass: 378.46582
• Monoisotopic Mass: 378.07079907
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(CC1)c1ccccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C17H18N2O4S2/c20-16(21)15-12-6-8-18-10-14(12)24-17(15)25(22,23)19-9-7-13(19)11-4-2-1-3-5-11/h1-5,13,18H,6-10H2,(H,20,21)
• InChIKey: WEQVGXMUSWUYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-phenylazetidin-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2-phenylazetidin-1-ylsulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-phenylazetidin-1-yl)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8388495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4369177
• LogD (pH = 7.4): -0.52574974
• Log P: -0.43772414
• Molar Refractivity: 95.0521 cm^3
• Polarizability: 37.328144 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -3.12
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3