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

• ChemBase ID: 250466
• Molecular Formular: C16H19NO5S
• Molecular Mass: 337.39076
• Monoisotopic Mass: 337.09839371
• SMILES: c1(sc(cc1N)c1cc(c(c(c1)OC)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C16H19NO5S/c1-5-22-16(18)15-10(17)8-13(23-15)9-6-11(19-2)14(21-4)12(7-9)20-3/h6-8H,5,17H2,1-4H3
• InChIKey: AOPFUZIPWPLVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07346354
• PubChem SID: 164306376
• PubChem CID: 7131128

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2384038
• LogD (pH = 7.4): 3.2384038
• Log P: 3.2384038
• Molar Refractivity: 88.7321 cm^3
• Polarizability: 34.91258 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 3.794

Product Information

• Purity: 95%