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

• ChemBase ID: 742755
• Molecular Formular: C16H19N3O4S2
• Molecular Mass: 381.46976
• Monoisotopic Mass: 381.0816981
• SMILES: c1(S(=O)(=O)N(Cc2ncccc2C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C16H19N3O4S2/c1-10-4-3-6-18-12(10)9-19(2)25(22,23)16-14(15(20)21)11-5-7-17-8-13(11)24-16/h3-4,6,17H,5,7-9H2,1-2H3,(H,20,21)
• InChIKey: XRPOZGQLBRNPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8321764
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0606774
• LogD (pH = 7.4): -1.0961083
• Log P: -1.0268126
• Molar Refractivity: 94.8476 cm^3
• Polarizability: 37.11324 Å^3
• Polar Surface Area: 99.6 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: 0.59
• LOG S: -1.19
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4