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

• ChemBase ID: 551710
• Molecular Formular: C18H13N3O3S
• Molecular Mass: 351.37912
• Monoisotopic Mass: 351.06776229
• SMILES: c1(c(nc(c2scc(c2)CC(=O)O)cc1c1ccc(cc1)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)O)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C18H13N3O3S/c19-8-14-13(11-1-3-12(22)4-2-11)7-15(21-18(14)20)16-5-10(9-25-16)6-17(23)24/h1-5,7,9,22H,6H2,(H2,20,21)(H,23,24)
• InChIKey: WHLUPHAWLAPMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2114325
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8577081
• LogD (pH = 7.4): 0.12467503
• Log P: 3.1688333
• Molar Refractivity: 94.7154 cm^3
• Polarizability: 37.7549 Å^3
• Polar Surface Area: 120.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.96
• LOG S: -3.58
• Polar Surface Area: 120.23 Å^2
• Rotatable Bonds: 4