ethyl 3-amino-5-(3,4-dimethoxyphenyl)thiophene-2-carboxylate

• ChemBase ID: 250131
• Molecular Formular: C15H17NO4S
• Molecular Mass: 307.36478
• Monoisotopic Mass: 307.08782903
• SMILES: c1(sc(cc1N)c1cc(c(cc1)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C15H17NO4S/c1-4-20-15(17)14-10(16)8-13(21-14)9-5-6-11(18-2)12(7-9)19-3/h5-8H,4,16H2,1-3H3
• InChIKey: UMXKBFPCBWUFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-(3,4-dimethoxyphenyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-(3,4-dimethoxyphenyl)thiophene-2-carboxylate
• Synonyms: ethyl 3-amino-5-(3,4-dimethoxyphenyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD07339353
• PubChem SID: 164306041
• PubChem CID: 7130687

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.396075
• LogD (pH = 7.4): 3.396075
• Log P: 3.396075
• Molar Refractivity: 82.2689 cm^3
• Polarizability: 32.37634 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 4.157

Product Information

• Purity: 95%