ethyl 4-(4-chlorophenyl)-2-[(3-chloroquinoxalin-2-yl)amino]thiophene-3-carboxylate

• ChemBase ID: 251133
• Molecular Formular: C21H15Cl2N3O2S
• Molecular Mass: 444.3337
• Monoisotopic Mass: 443.0262031
• SMILES: c1(c(c(cs1)c1ccc(cc1)Cl)C(=O)OCC)Nc1nc2c(nc1Cl)cccc2
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccc(cc1)Cl)Nc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C21H15Cl2N3O2S/c1-2-28-21(27)17-14(12-7-9-13(22)10-8-12)11-29-20(17)26-19-18(23)24-15-5-3-4-6-16(15)25-19/h3-11H,2H2,1H3,(H,25,26)
• InChIKey: GPHSPWPLLZIYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-chlorophenyl)-2-[(3-chloroquinoxalin-2-yl)amino]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 4-(4-chlorophenyl)-2-[(3-chloroquinoxalin-2-yl)amino]thiophene-3-carboxylate
• Synonyms: ethyl 4-(4-chlorophenyl)-2-[(3-chloroquinoxalin-2-yl)amino]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD05267022
• PubChem SID: 164307043
• PubChem CID: 2096980

CALCULATED PROPERTIES

• Acid pKa: 7.778837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.013447
• LogD (pH = 7.4): 7.8684196
• Log P: 8.0156765
• Molar Refractivity: 115.0968 cm^3
• Polarizability: 46.46513 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 8.149

Product Information

• Purity: 95%