3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 231201
• Molecular Formular: C15H15NOS
• Molecular Mass: 257.3507
• Monoisotopic Mass: 257.08743511
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)c1ccccc1
• Canonical SMILES: Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
• InChI: InChI=1S/C15H15NOS/c16-15-13(11-8-4-5-9-12(11)18-15)14(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2
• InChIKey: QJCQJXOEXKINTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4651-72-3
• MDL Number: MFCD00450864
• PubChem SID: 164287111
• PubChem CID: 686161

CALCULATED PROPERTIES

• Log P: 4.7848043
• Molar Refractivity: 75.0199 cm^3
• Polarizability: 28.243464 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7848043
• LogD (pH = 7.4): 4.7848043

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 4.488

Product Information

• Purity: 95%