2-{[3-(dimethylamino)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 819891
• Molecular Formular: C13H21N3O4S2
• Molecular Mass: 347.45354
• Monoisotopic Mass: 347.09734817
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C13H21N3O4S2/c1-16(2)7-3-5-15-22(19,20)13-11(12(17)18)9-4-6-14-8-10(9)21-13/h14-15H,3-8H2,1-2H3,(H,17,18)
• InChIKey: GQJOXYVHFUNQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.839509
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.902793
• LogD (pH = 7.4): -3.1798484
• Log P: -2.829059
• Molar Refractivity: 85.8607 cm^3
• Polarizability: 33.7221 Å^3
• Polar Surface Area: 98.74 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: -0.27
• LOG S: -1.5
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6