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

• ChemBase ID: 231653
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)N)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)N)CCCC2
• InChI: InChI=1S/C12H13N3O2S/c13-6-5-9(16)15-12-10(11(14)17)7-3-1-2-4-8(7)18-12/h1-5H2,(H2,14,17)(H,15,16)
• InChIKey: ZRFVSGBEVWRTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-(2-Cyano-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide

Database IDs

• MDL Number: MFCD03987984
• PubChem SID: 164287563
• PubChem CID: 2143385

CALCULATED PROPERTIES

• Acid pKa: 8.971742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1927593
• LogD (pH = 7.4): 2.1814525
• Log P: 2.1929054
• Molar Refractivity: 69.0088 cm^3
• Polarizability: 24.981823 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.958

Product Information

• Purity: 95%