ethyl 2-(2-cyanoacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

• ChemBase ID: 36913
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: c1(c(c2c(CCCCC2)s1)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OCC)CCCCC2
• InChI: InChI=1S/C15H18N2O3S/c1-2-20-15(19)13-10-6-4-3-5-7-11(10)21-14(13)17-12(18)8-9-16/h2-8H2,1H3,(H,17,18)
• InChIKey: WNQIOHHXJIZPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-cyanoacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-cyanoacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• Synonyms: Ethyl 2-[(cyanoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD04060005
• PubChem SID: 161000220
• PubChem CID: 17372405

CALCULATED PROPERTIES

• Acid pKa: 10.046099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.147107
• LogD (pH = 7.4): 4.1461873
• Log P: 4.1471186
• Molar Refractivity: 81.3053 cm^3
• Polarizability: 30.225931 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