methyl 2-(2-cyanoacetamido)thiophene-3-carboxylate

• ChemBase ID: 36853
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: c1(c(scc1)NC(=O)CC#N)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1sccc1C(=O)OC
• InChI: InChI=1S/C9H8N2O3S/c1-14-9(13)6-3-5-15-8(6)11-7(12)2-4-10/h3,5H,2H2,1H3,(H,11,12)
• InChIKey: NLSFAIWVAKEHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03945477
• PubChem SID: 161000160
• PubChem CID: 3274165

CALCULATED PROPERTIES

• Acid pKa: 9.950657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7610338
• LogD (pH = 7.4): 1.7598886
• Log P: 1.7610484
• Molar Refractivity: 54.5354 cm^3
• Polarizability: 20.152105 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false