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

• ChemBase ID: 241116
• Molecular Formular: C20H25NOS
• Molecular Mass: 327.4836
• Monoisotopic Mass: 327.16568543
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C20H25NOS/c1-12-5-7-13(8-6-12)18(22)17-15-10-9-14(20(2,3)4)11-16(15)23-19(17)21/h5-8,14H,9-11,21H2,1-4H3
• InChIKey: KPVAMJRCFGIMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 6-tert-butyl-3-(4-methylbenzoyl)-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-methylphenyl)methanone

Database IDs

• MDL Number: MFCD06364481
• PubChem SID: 164297026
• PubChem CID: 4961586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.61688
• LogD (pH = 7.4): 6.61688
• Log P: 6.61688
• Molar Refractivity: 98.2344 cm^3
• Polarizability: 37.381233 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.833

Product Information

• Purity: 95%