ethyl 2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 36832
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: c1(c(c2c(CCCC2)s1)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
• InChI: InChI=1S/C14H16N2O3S/c1-2-19-14(18)12-9-5-3-4-6-10(9)20-13(12)16-11(17)7-8-15/h2-7H2,1H3,(H,16,17)
• InChIKey: XSGAVIASOGNJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Ethyl 2-[(cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; 2-(2-Cyano-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD02175920
• PubChem SID: 161000139
• PubChem CID: 693169

CALCULATED PROPERTIES

• Acid pKa: 8.484008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7021008
• LogD (pH = 7.4): 3.6682224
• Log P: 3.70255
• Molar Refractivity: 76.7043 cm^3
• Polarizability: 28.398726 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.706

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%