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

• ChemBase ID: 240803
• Molecular Formular: C15H14BrNOS
• Molecular Mass: 336.24676
• Monoisotopic Mass: 334.99794707
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C15H14BrNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2
• InChIKey: FQABKSSRXRPGDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02738697
• PubChem SID: 164296713
• PubChem CID: 855847

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.553557
• LogD (pH = 7.4): 5.553557
• Log P: 5.553557
• Molar Refractivity: 82.6427 cm^3
• Polarizability: 31.01658 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.391

Product Information

• Purity: 95%