methyl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26675
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: c1(c(sc(c1c1ccc(cc1)OCC)C)N)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)c1c(C)sc(c1C(=O)OC)N
• InChI: InChI=1S/C15H17NO3S/c1-4-19-11-7-5-10(6-8-11)12-9(2)20-14(16)13(12)15(17)18-3/h5-8H,4,16H2,1-3H3
• InChIKey: ACNZKNXQDDAADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 351158-36-6
• MDL Number: MFCD01924051
• PubChem SID: 160989982
• PubChem CID: 874624

CALCULATED PROPERTIES

• Acid pKa: 18.519142
• 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: 31.61093 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