2-chloro-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoxaline

• ChemBase ID: 81773
• Molecular Formular: C17H15ClN4OS
• Molecular Mass: 358.8452
• Monoisotopic Mass: 358.0655098
• SMILES: n1c(c(nc2ccccc12)Cl)N1CCN(C(=O)c2cccs2)CC1
• Canonical SMILES: Clc1nc2ccccc2nc1N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C17H15ClN4OS/c18-15-16(20-13-5-2-1-4-12(13)19-15)21-7-9-22(10-8-21)17(23)14-6-3-11-24-14/h1-6,11H,7-10H2
• InChIKey: JFSBVZOQUXNLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoxaline
• IUPAC Traditional name: 2-chloro-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoxaline
• Synonyms: [4-(3-chloroquinoxalin-2-yl)piperazino](2-thienyl)methanone

Database IDs

• MDL Number: MFCD01935324
• PubChem SID: 162068892
• PubChem CID: 2777743

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6667724
• LogD (pH = 7.4): 3.66687
• Log P: 3.6668713
• Molar Refractivity: 95.9403 cm^3
• Polarizability: 36.879528 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true