N-(4-acetylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 27437
• Molecular Formular: C17H17NO2S
• Molecular Mass: 299.38738
• Monoisotopic Mass: 299.09799979
• SMILES: c1(C(=O)Nc2ccc(C(=O)C)cc2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H17NO2S/c1-11(19)12-6-8-13(9-7-12)18-17(20)15-10-21-16-5-3-2-4-14(15)16/h6-10H,2-5H2,1H3,(H,18,20)
• InChIKey: QCHRPIDSGGOKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: N-(4-Acetylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03419976
• PubChem SID: 160990744
• PubChem CID: 5262673

CALCULATED PROPERTIES

• Acid pKa: 10.950644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9879122
• LogD (pH = 7.4): 3.9877975
• Log P: 3.9879136
• Molar Refractivity: 86.5204 cm^3
• Polarizability: 31.811666 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false