2-({[(propan-2-yl)carbamoyl]methyl}sulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 739162
• Molecular Formular: C13H19N3O5S2
• Molecular Mass: 361.43706
• Monoisotopic Mass: 361.07661272
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C13H19N3O5S2/c1-7(2)16-10(17)6-15-23(20,21)13-11(12(18)19)8-3-4-14-5-9(8)22-13/h7,14-15H,3-6H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: MWZBMGBOFXHYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(propan-2-yl)carbamoyl]methyl}sulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(isopropylcarbamoyl)methylsulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({[2-(isopropylamino)-2-oxoethyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394024
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.66519
• LogD (pH = 7.4): -2.7666545
• Log P: -2.665883
• Molar Refractivity: 84.9471 cm^3
• Polarizability: 33.503372 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.88
• LOG S: -2.39
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 5