3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 241588
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C16H17NO2S/c1-19-11-8-6-10(7-9-11)15(18)14-12-4-2-3-5-13(12)20-16(14)17/h6-9H,2-5,17H2,1H3
• InChIKey: IQHWZRXYZAPXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: (2-amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-methoxyphenyl)methanone

Database IDs

• MDL Number: MFCD00427061
• PubChem SID: 164297498
• PubChem CID: 759066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6271334
• LogD (pH = 7.4): 4.6271334
• Log P: 4.6271334
• Molar Refractivity: 81.4831 cm^3
• Polarizability: 30.763626 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.483

Product Information

• Purity: 95%