propan-2-yl 2-(2-cyanoacetamido)thiophene-3-carboxylate

• ChemBase ID: 36854
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c1(C(=O)OC(C)C)c(scc1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sccc1C(=O)OC(C)C
• InChI: InChI=1S/C11H12N2O3S/c1-7(2)16-11(15)8-4-6-17-10(8)13-9(14)3-5-12/h4,6-7H,3H2,1-2H3,(H,13,14)
• InChIKey: UGIPOHCANXCSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(2-cyanoacetamido)thiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-(2-cyanoacetamido)thiophene-3-carboxylate
• Synonyms: Isopropyl 2-[(cyanoacetyl)amino]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03945520
• PubChem SID: 161000161
• PubChem CID: 3277685

CALCULATED PROPERTIES

• Acid pKa: 9.94938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5344167
• LogD (pH = 7.4): 2.5332682
• Log P: 2.5344315
• Molar Refractivity: 63.7028 cm^3
• Polarizability: 23.789165 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false