2-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase ID: 42281
• Molecular Formular: C13H11NOS2
• Molecular Mass: 261.36254
• Monoisotopic Mass: 261.02820598
• SMILES: S1C(CC(=O)Nc2c1cccc2)c1sccc1
• Canonical SMILES: O=C1CC(Sc2c(N1)cccc2)c1cccs1
• InChI: InChI=1S/C13H11NOS2/c15-13-8-12(11-6-3-7-16-11)17-10-5-2-1-4-9(10)14-13/h1-7,12H,8H2,(H,14,15)
• InChIKey: LPKPHUUDFDWNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC Traditional name: 2-(thiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
• Synonyms: 2-(2-Thienyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one; 2-thien-2-yl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Database IDs

• CAS Number: 5871-68-1
• MDL Number: MFCD01927811
• PubChem SID: 162047044
• PubChem CID: 4380991

CALCULATED PROPERTIES

• Acid pKa: 13.059337
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2670808
• LogD (pH = 7.4): 3.2670798
• Log P: 3.2670808
• Molar Refractivity: 73.1683 cm^3
• Polarizability: 27.611675 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C
• Hydrophobicity(logP): 2.84

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%