2-{methyl[2-(1H-pyrazol-4-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 622502
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: c1(S(=O)(=O)N(CCc2c[nH]nc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C14H18N4O4S2/c1-18(5-3-9-6-16-17-7-9)24(21,22)14-12(13(19)20)10-2-4-15-8-11(10)23-14/h6-7,15H,2-5,8H2,1H3,(H,16,17)(H,19,20)
• InChIKey: RDCNTMDLBUHHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8992703
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7924185
• LogD (pH = 7.4): -1.8807598
• Log P: -1.7935339
• Molar Refractivity: 90.9279 cm^3
• Polarizability: 34.959976 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.11
• LOG S: -2.0
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 5