ethyl 2-(2-cyanoacetamido)-5-(propan-2-yl)thiophene-3-carboxylate

• ChemBase ID: 36835
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: c1(c(NC(=O)CC#N)sc(c1)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)CC#N)C(C)C
• InChI: InChI=1S/C13H16N2O3S/c1-4-18-13(17)9-7-10(8(2)3)19-12(9)15-11(16)5-6-14/h7-8H,4-5H2,1-3H3,(H,15,16)
• InChIKey: CVCOJTPLHAKXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-cyanoacetamido)-5-(propan-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-cyanoacetamido)-5-isopropylthiophene-3-carboxylate
• Synonyms: Ethyl 2-[(cyanoacetyl)amino]-5-isopropylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03759391
• PubChem SID: 161000142
• PubChem CID: 3512506

CALCULATED PROPERTIES

• Acid pKa: 10.041807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4952931
• LogD (pH = 7.4): 3.4943645
• Log P: 3.4953048
• Molar Refractivity: 73.3359 cm^3
• Polarizability: 27.3623 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false