2-amino-4,5-bis(thiophen-2-yl)furan-3-carbonitrile

• ChemBase ID: 229968
• Molecular Formular: C13H8N2OS2
• Molecular Mass: 272.34542
• Monoisotopic Mass: 272.00780489
• SMILES: c1(c(c(oc1c1sccc1)N)C#N)c1sccc1
• Canonical SMILES: N#Cc1c(N)oc(c1c1cccs1)c1cccs1
• InChI: InChI=1S/C13H8N2OS2/c14-7-8-11(9-3-1-5-17-9)12(16-13(8)15)10-4-2-6-18-10/h1-6H,15H2
• InChIKey: OXIDBDVBRGDPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-bis(thiophen-2-yl)furan-3-carbonitrile
• IUPAC Traditional name: 2-amino-4,5-bis(thiophen-2-yl)furan-3-carbonitrile
• Synonyms: 2-Amino-4,5-di-thiophen-2-yl-furan-3-carbonitrile

Database IDs

• CAS Number: 75861-31-3
• MDL Number: MFCD03966895
• PubChem SID: 164285878
• PubChem CID: 2392339

CALCULATED PROPERTIES

• Acid pKa: 16.250061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9987006
• LogD (pH = 7.4): 2.9987006
• Log P: 2.9987006
• Molar Refractivity: 72.1764 cm^3
• Polarizability: 29.39957 Å^3
• Polar Surface Area: 62.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.299

Product Information

• Purity: 95%