ethyl 5-acetyl-2-[(3-chloroquinoxalin-2-yl)amino]-4-methylthiophene-3-carboxylate

• ChemBase ID: 234477
• Molecular Formular: C18H16ClN3O3S
• Molecular Mass: 389.85594
• Monoisotopic Mass: 389.06009007
• SMILES: c1(c(c(c(s1)C(=O)C)C)C(=O)OCC)Nc1nc2c(nc1Cl)cccc2
• Canonical SMILES: CCOC(=O)c1c(Nc2nc3ccccc3nc2Cl)sc(c1C)C(=O)C
• InChI: InChI=1S/C18H16ClN3O3S/c1-4-25-18(24)13-9(2)14(10(3)23)26-17(13)22-16-15(19)20-11-7-5-6-8-12(11)21-16/h5-8H,4H2,1-3H3,(H,21,22)
• InChIKey: MOECWMHKSICLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-2-[(3-chloroquinoxalin-2-yl)amino]-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 5-acetyl-2-[(3-chloroquinoxalin-2-yl)amino]-4-methylthiophene-3-carboxylate
• Synonyms: ethyl 5-acetyl-2-[(3-chloroquinoxalin-2-yl)amino]-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD05270924
• PubChem SID: 164290387
• PubChem CID: 1872315

CALCULATED PROPERTIES

• Acid pKa: 7.031162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.9556227
• LogD (pH = 7.4): 5.4685736
• Log P: 5.9679146
• Molar Refractivity: 100.3839 cm^3
• Polarizability: 39.20374 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.561

Product Information

• Purity: 95%