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

• ChemBase ID: 113481
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(c(c2cc(c(c(c2)C)C)C)csc1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1cc(C)c(c(c1)C)C
• InChI: InChI=1S/C16H19NO2S/c1-5-19-16(18)14-13(8-20-15(14)17)12-6-9(2)11(4)10(3)7-12/h6-8H,5,17H2,1-4H3
• InChIKey: GMZTUDPCTXIGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02654891
• PubChem SID: 162098979
• PubChem CID: 706046

CALCULATED PROPERTIES

• Acid pKa: 17.599834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2885323
• LogD (pH = 7.4): 5.2885323
• Log P: 5.2885323
• Molar Refractivity: 84.0578 cm^3
• Polarizability: 32.630676 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 3.51

Product Information

• Purity: 95+%