ethyl 4-acetyl-3-methyl-5-(phenylamino)thiophene-2-carboxylate

• ChemBase ID: 40586
• Molecular Formular: C16H17NO3S
• Molecular Mass: 303.37608
• Monoisotopic Mass: 303.09291441
• SMILES: c1(c(c(c(s1)C(=O)OCC)C)C(=O)C)Nc1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)C)Nc1ccccc1
• InChI: InChI=1S/C16H17NO3S/c1-4-20-16(19)14-10(2)13(11(3)18)15(21-14)17-12-8-6-5-7-9-12/h5-9,17H,4H2,1-3H3
• InChIKey: JWLSUYJPIFPMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-acetyl-3-methyl-5-(phenylamino)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-acetyl-3-methyl-5-(phenylamino)thiophene-2-carboxylate
• Synonyms: Ethyl 4-acetyl-5-anilino-3-methyl-2-thiophenecarboxylate

Database IDs

• CAS Number: 393802-93-2
• MDL Number: MFCD03414171
• PubChem SID: 162045349
• PubChem CID: 2763559

CALCULATED PROPERTIES

• Acid pKa: 13.423663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.223403
• LogD (pH = 7.4): 5.2234025
• Log P: 5.223403
• Molar Refractivity: 82.8119 cm^3
• Polarizability: 31.513514 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 123 - 124 °C; 123-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%