2-{5-[6-amino-5-cyano-4-(5-ethylfuran-2-yl)pyridin-2-yl]thiophen-3-yl}acetic acid

• ChemBase ID: 546117
• Molecular Formular: C18H15N3O3S
• Molecular Mass: 353.395
• Monoisotopic Mass: 353.08341236
• SMILES: c1(c(c2oc(cc2)CC)cc(nc1N)c1scc(c1)CC(=O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CC)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C18H15N3O3S/c1-2-11-3-4-15(24-11)12-7-14(21-18(20)13(12)8-19)16-5-10(9-25-16)6-17(22)23/h3-5,7,9H,2,6H2,1H3,(H2,20,21)(H,22,23)
• InChIKey: IUNKFLHWXJPEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[6-amino-5-cyano-4-(5-ethylfuran-2-yl)pyridin-2-yl]thiophen-3-yl}acetic acid
• IUPAC Traditional name: {5-[6-amino-5-cyano-4-(5-ethylfuran-2-yl)pyridin-2-yl]thiophen-3-yl}acetic acid
• Synonyms: {5-[6-amino-5-cyano-4-(5-ethyl-2-furyl)pyridin-2-yl]-3-thienyl}acetic acid

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.8490121
• LogD (pH = 7.4): 0.16110809
• Log P: 3.2547288
• Molar Refractivity: 94.7991 cm^3
• Polarizability: 37.634686 Å^3
• Polar Surface Area: 113.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.1088653
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 2
• Log P: 4.04
• LOG S: -5.1
• Polar Surface Area: 113.14 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5