4-(thiophen-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine

• ChemBase ID: 73450
• Molecular Formular: C13H12N2S
• Molecular Mass: 228.31278
• Monoisotopic Mass: 228.07211939
• SMILES: N1=C(c2cccs2)CCNc2ccccc12
• Canonical SMILES: c1csc(c1)C1=Nc2ccccc2NCC1
• InChI: InChI=1S/C13H12N2S/c1-2-5-11-10(4-1)14-8-7-12(15-11)13-6-3-9-16-13/h1-6,9,14H,7-8H2
• InChIKey: XBQSFUJINLTQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
• IUPAC Traditional name: 2-(thiophen-2-yl)-4,5-dihydro-3H-1,5-benzodiazepine
• Synonyms: 2,3-Dihydro-4-thien-2-yl-1H-1,5-benzodiazepine

Database IDs

• CAS Number: 497178-55-9
• MDL Number: MFCD06245379
• PubChem SID: 162038370
• PubChem CID: 2771680

CALCULATED PROPERTIES

• Acid pKa: 10.765717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.016243
• LogD (pH = 7.4): 3.016648
• Log P: 3.016653
• Molar Refractivity: 70.4304 cm^3
• Polarizability: 25.212786 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant