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

• ChemBase ID: 708802
• Molecular Formular: C14H21N3O5S2
• Molecular Mass: 375.46364
• Monoisotopic Mass: 375.09226279
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C14H21N3O5S2/c1-17(2)11(18)4-3-6-16-24(21,22)14-12(13(19)20)9-5-7-15-8-10(9)23-14/h15-16H,3-8H2,1-2H3,(H,19,20)
• InChIKey: PGESRPGCPKTSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.839532
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6892254
• LogD (pH = 7.4): -2.78961
• Log P: -2.6899297
• Molar Refractivity: 90.1308 cm^3
• Polarizability: 35.322247 Å^3
• Polar Surface Area: 115.81 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: -1.07
• LOG S: -2.33
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6