4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

• ChemBase ID: 241108
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: c12C(C(=O)N)CCCc1scc2
• Canonical SMILES: NC(=O)C1CCCc2c1ccs2
• InChI: InChI=1S/C9H11NOS/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h4-5,7H,1-3H2,(H2,10,11)
• InChIKey: QDLLGABHRAQLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
• Synonyms: 4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

Database IDs

• MDL Number: MFCD22421814
• PubChem SID: 164297018
• PubChem CID: 71756710

CALCULATED PROPERTIES

• Acid pKa: 16.187778
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7541833
• LogD (pH = 7.4): 1.7541833
• Log P: 1.7541833
• Molar Refractivity: 48.6462 cm^3
• Polarizability: 18.598345 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.073

Product Information

• Purity: 95%