5-{[cyclopropyl(3-methylpyridin-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid

• ChemBase ID: 351163
• Molecular Formular: C16H16N2O3S
• Molecular Mass: 316.37484
• Monoisotopic Mass: 316.08816338
• SMILES: s1c(C(=O)NC(c2ncccc2C)C2CC2)ccc1C(=O)O
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C16H16N2O3S/c1-9-3-2-8-17-13(9)14(10-4-5-10)18-15(19)11-6-7-12(22-11)16(20)21/h2-3,6-8,10,14H,4-5H2,1H3,(H,18,19)(H,20,21)
• InChIKey: AZQQQVDMUWYKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[cyclopropyl(3-methylpyridin-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-{[cyclopropyl(3-methylpyridin-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid
• Synonyms: 5-({[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}carbonyl)thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2712407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7474453
• LogD (pH = 7.4): -0.5489742
• Log P: 1.571067
• Molar Refractivity: 82.6253 cm^3
• Polarizability: 31.33533 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -2.27
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5