ethyl 2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26471
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: c1(c(sc(c1c1ccc(cc1)OC)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccc(cc1)OC)C
• InChI: InChI=1S/C15H17NO3S/c1-4-19-15(17)13-12(9(2)20-14(13)16)10-5-7-11(18-3)8-6-10/h5-8H,4,16H2,1-3H3
• InChIKey: UCKLQWUNBRDPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 350989-93-4
• MDL Number: MFCD01922017
• PubChem SID: 160989778
• PubChem CID: 3795666

CALCULATED PROPERTIES

• Acid pKa: 18.511608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.236458
• LogD (pH = 7.4): 4.236458
• Log P: 4.236458
• Molar Refractivity: 80.4537 cm^3
• Polarizability: 31.611067 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false