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

• ChemBase ID: 27436
• Molecular Formular: C17H17NO2S
• Molecular Mass: 299.38738
• Monoisotopic Mass: 299.09799979
• SMILES: c1(C(=O)Nc2cc(C(=O)C)ccc2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H17NO2S/c1-11(19)12-5-4-6-13(9-12)18-17(20)15-10-21-16-8-3-2-7-14(15)16/h4-6,9-10H,2-3,7-8H2,1H3,(H,18,20)
• InChIKey: TWBWLQXXXYYSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419975
• PubChem SID: 160990743
• PubChem CID: 977758

CALCULATED PROPERTIES

• Acid pKa: 10.463665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9879093
• LogD (pH = 7.4): 3.9875574
• Log P: 3.9879136
• Molar Refractivity: 86.5204 cm^3
• Polarizability: 31.81184 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