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

• ChemBase ID: 240833
• Molecular Formular: C21H27NO3S
• Molecular Mass: 373.50898
• Monoisotopic Mass: 373.17116473
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C21H27NO3S/c1-21(2,3)13-6-7-16-17(10-13)26-20(22)18(16)19(23)12-8-14(24-4)11-15(9-12)25-5/h8-9,11,13H,6-7,10,22H2,1-5H3
• InChIKey: KBPZMHOZVWHWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-3-(3,5-dimethoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 6-tert-butyl-3-(3,5-dimethoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: (2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-benzo[b]thiophen-3-yl)-(3,5-dimethoxy-phenyl)-methanone

Database IDs

• MDL Number: MFCD06363455
• PubChem SID: 164296743
• PubChem CID: 4868423

CALCULATED PROPERTIES

• Acid pKa: 19.994385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.788116
• LogD (pH = 7.4): 5.788116
• Log P: 5.788116
• Molar Refractivity: 106.1196 cm^3
• Polarizability: 40.648445 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.317

Product Information

• Purity: 95%