ethyl 2-(2-cyanoacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

• ChemBase ID: 36899
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c1(c(c2c(CCC2)s1)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCC2
• InChI: InChI=1S/C13H14N2O3S/c1-2-18-13(17)11-8-4-3-5-9(8)19-12(11)15-10(16)6-7-14/h2-6H2,1H3,(H,15,16)
• InChIKey: JIHSEENGKXWTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-cyanoacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-cyanoacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• Synonyms: Ethyl 2-[(cyanoacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03378633
• PubChem SID: 161000206
• PubChem CID: 4449650

CALCULATED PROPERTIES

• Acid pKa: 10.0457735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2579696
• LogD (pH = 7.4): 3.2570493
• Log P: 3.2579813
• Molar Refractivity: 72.1033 cm^3
• Polarizability: 26.5737 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