methyl 2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylate

• ChemBase ID: 26378
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: c1(c(csc1N)c1ccc(cc1)OCC)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)c1csc(c1C(=O)OC)N
• InChI: InChI=1S/C14H15NO3S/c1-3-18-10-6-4-9(5-7-10)11-8-19-13(15)12(11)14(16)17-2/h4-8H,3,15H2,1-2H3
• InChIKey: OEDVTWVEOVWCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 350989-81-0
• MDL Number: MFCD01921945
• PubChem SID: 160989685
• PubChem CID: 734276

CALCULATED PROPERTIES

• Acid pKa: 17.610605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.590597
• LogD (pH = 7.4): 3.590597
• Log P: 3.590597
• Molar Refractivity: 75.3974 cm^3
• Polarizability: 29.850643 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