2-(2-cyanoacetamido)thiophene-3-carboxamide

• ChemBase ID: 254355
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: c1(c(C(=O)N)ccs1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sccc1C(=O)N
• InChI: InChI=1S/C8H7N3O2S/c9-3-1-6(12)11-8-5(7(10)13)2-4-14-8/h2,4H,1H2,(H2,10,13)(H,11,12)
• InChIKey: DHELTGWCPWUOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyanoacetamido)thiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-cyanoacetamido)thiophene-3-carboxamide
• Synonyms: 2-[(cyanoacetyl)amino]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD09802148
• PubChem SID: 164310265
• PubChem CID: 25497554

CALCULATED PROPERTIES

• Acid pKa: 8.964486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60806334
• LogD (pH = 7.4): 0.596574
• Log P: 0.6082117
• Molar Refractivity: 51.5885 cm^3
• Polarizability: 18.56445 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.614

Product Information

• Purity: 95%