2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 327417
• Molecular Formular: C14H20N2O5S2
• Molecular Mass: 360.449
• Monoisotopic Mass: 360.08136375
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c1-21-8-9-3-2-6-16(9)23(19,20)14-12(13(17)18)10-4-5-15-7-11(10)22-14/h9,15H,2-8H2,1H3,(H,17,18)/t9-/m0/s1
• InChIKey: ZPROOKDXHIAIQT-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8388972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6910046
• LogD (pH = 7.4): -1.7797521
• Log P: -1.6918123
• Molar Refractivity: 86.1276 cm^3
• Polarizability: 34.05655 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.09
• LOG S: -1.75
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4