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

• ChemBase ID: 36842
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(c(c2c(CCC2)s1)C(=O)OC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OC)CCC2
• InChI: InChI=1S/C12H12N2O3S/c1-17-12(16)10-7-3-2-4-8(7)18-11(10)14-9(15)5-6-13/h2-5H2,1H3,(H,14,15)
• InChIKey: ZYISILSUBMTRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01345535
• PubChem SID: 161000149
• PubChem CID: 5106011

CALCULATED PROPERTIES

• Acid pKa: 10.046427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9011617
• LogD (pH = 7.4): 2.9002428
• Log P: 2.9011734
• Molar Refractivity: 67.3547 cm^3
• Polarizability: 24.75121 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