2-[(cyclopropylmethyl)(2-methoxyethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 743997
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: c1(S(=O)(=O)N(CC2CC2)CCOC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CC1CC1
• InChI: InChI=1S/C15H22N2O5S2/c1-22-7-6-17(9-10-2-3-10)24(20,21)15-13(14(18)19)11-4-5-16-8-12(11)23-15/h10,16H,2-9H2,1H3,(H,18,19)
• InChIKey: ASLMTSYMHKVINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.838949
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3759931
• LogD (pH = 7.4): -1.4646412
• Log P: -1.376802
• Molar Refractivity: 90.8584 cm^3
• Polarizability: 35.878544 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.88
• LOG S: -2.68
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7