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

• ChemBase ID: 515470
• Molecular Formular: C13H16N2O4S2
• Molecular Mass: 328.40714
• Monoisotopic Mass: 328.055149
• SMILES: c1(S(=O)(=O)N2CC=CCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CCC=CC1
• InChI: InChI=1S/C13H16N2O4S2/c16-12(17)11-9-4-5-14-8-10(9)20-13(11)21(18,19)15-6-2-1-3-7-15/h1-2,14H,3-8H2,(H,16,17)
• InChIKey: HPEJCCFBEMEQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8389075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4652421
• LogD (pH = 7.4): -1.5539557
• Log P: -1.4660501
• Molar Refractivity: 80.9775 cm^3
• Polarizability: 31.235123 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.1
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2