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

• ChemBase ID: 609553
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: c1(S(=O)(=O)N(Cc2n(ccn2)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C14H18N4O4S2/c1-17-6-5-16-11(17)8-18(2)24(21,22)14-12(13(19)20)9-3-4-15-7-10(9)23-14/h5-6,15H,3-4,7-8H2,1-2H3,(H,19,20)
• InChIKey: XOJPTOSENJGAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8387132
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6915836
• LogD (pH = 7.4): -2.2474308
• Log P: -2.2192187
• Molar Refractivity: 89.664 cm^3
• Polarizability: 34.88985 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.14
• LOG S: -1.78
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4