ethyl 2-[(4-chlorophenyl)amino]-4,9-dioxo-4H,9H-naphtho[2,3-b]thiophene-3-carboxylate

• ChemBase ID: 63968
• Molecular Formular: C21H14ClNO4S
• Molecular Mass: 411.85816
• Monoisotopic Mass: 411.03320661
• SMILES: c12C(=O)c3ccccc3C(=O)c1sc(Nc1ccc(Cl)cc1)c2C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(Nc2ccc(cc2)Cl)sc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C21H14ClNO4S/c1-2-27-21(26)16-15-17(24)13-5-3-4-6-14(13)18(25)19(15)28-20(16)23-12-9-7-11(22)8-10-12/h3-10,23H,2H2,1H3
• InChIKey: VEFDVGVEPOOXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-chlorophenyl)amino]-4,9-dioxo-4H,9H-naphtho[2,3-b]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-[(4-chlorophenyl)amino]-4,9-dioxonaphtho[2,3-b]thiophene-3-carboxylate
• Synonyms: Ethyl 2-(4-chlorophenylamino)-4,9-dioxo-4,9-dihydro-naphtho[2,3-b]thiophene-3-carboxylate

Database IDs

• CAS Number: 1258638-44-6
• MDL Number: MFCD18433802
• PubChem SID: 162029707
• PubChem CID: 66521736

CALCULATED PROPERTIES

• Acid pKa: 12.399054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.701839
• LogD (pH = 7.4): 6.7018347
• Log P: 6.701839
• Molar Refractivity: 107.2657 cm^3
• Polarizability: 40.88961 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%