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

• ChemBase ID: 541130
• Molecular Formular: C14H18N2O4S2
• Molecular Mass: 342.43372
• Monoisotopic Mass: 342.07079907
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H18N2O4S2/c1-2-9-4-3-7-16(9)22(19,20)14-12(13(17)18)10-5-6-15-8-11(10)21-14/h3-4,9,15H,2,5-8H2,1H3,(H,17,18)
• InChIKey: FFGZLDPXVDQMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8387935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.81480324
• LogD (pH = 7.4): -0.90374404
• Log P: -0.81560826
• Molar Refractivity: 85.1653 cm^3
• Polarizability: 33.059574 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: 1.1
• LOG S: -2.64
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3