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

• ChemBase ID: 382180
• Molecular Formular: C13H20N2O5S2
• Molecular Mass: 348.4383
• Monoisotopic Mass: 348.08136375
• SMILES: c1(S(=O)(=O)NC(COC)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COCC(NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CC
• InChI: InChI=1S/C13H20N2O5S2/c1-3-8(7-20-2)15-22(18,19)13-11(12(16)17)9-4-5-14-6-10(9)21-13/h8,14-15H,3-7H2,1-2H3,(H,16,17)
• InChIKey: XXJYKJHHKNSYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394337
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4411687
• LogD (pH = 7.4): -1.5422168
• Log P: -1.4418659
• Molar Refractivity: 82.9625 cm^3
• Polarizability: 32.940678 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.25
• LOG S: -1.95
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6