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

• ChemBase ID: 240843
• Molecular Formular: C20H25NO2S
• Molecular Mass: 343.483
• Monoisotopic Mass: 343.16060005
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C20H25NO2S/c1-20(2,3)13-7-10-15-16(11-13)24-19(21)17(15)18(22)12-5-8-14(23-4)9-6-12/h5-6,8-9,13H,7,10-11,21H2,1-4H3
• InChIKey: YENGKNWKJZXNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06363456
• PubChem SID: 164296753
• PubChem CID: 4868424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.945787
• LogD (pH = 7.4): 5.945787
• Log P: 5.945787
• Molar Refractivity: 99.6564 cm^3
• Polarizability: 38.126995 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.329

Product Information

• Purity: 95%