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

• ChemBase ID: 333450
• Molecular Formular: C16H15N3O4S2
• Molecular Mass: 377.438
• Monoisotopic Mass: 377.05039798
• SMILES: c1(S(=O)(=O)Nc2cc3c([nH]cc3)cc2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H15N3O4S2/c20-15(21)14-11-4-5-17-8-13(11)24-16(14)25(22,23)19-10-1-2-12-9(7-10)3-6-18-12/h1-3,6-7,17-19H,4-5,8H2,(H,20,21)
• InChIKey: RBVCWUGFXKXLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-indol-5-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(1H-indol-5-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-[(1H-indol-5-ylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.837568
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.6563647
• LogD (pH = 7.4): -1.4506948
• Log P: -0.5772804
• Molar Refractivity: 93.8403 cm^3
• Polarizability: 37.694584 Å^3
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.9
• LOG S: -2.72
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 3