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

• ChemBase ID: 500275
• Molecular Formular: C13H18N2O5S2
• Molecular Mass: 346.42242
• Monoisotopic Mass: 346.06571369
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H18N2O5S2/c16-7-8-2-1-5-15(8)22(19,20)13-11(12(17)18)9-3-4-14-6-10(9)21-13/h8,14,16H,1-7H2,(H,17,18)/t8-/m0/s1
• InChIKey: QAPOQAFKKSWURV-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[(2S)-2-(hydroxymethyl)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: 3
• LogD (pH = 5.5): -2.3341312
• LogD (pH = 7.4): -2.4228785
• Log P: -2.3349388
• Molar Refractivity: 81.3764 cm^3
• Polarizability: 32.16946 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.73
• LOG S: -1.1
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 3