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

• ChemBase ID: 26379
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(c(csc1N)c1ccc(cc1)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1c1ccc(cc1)CC
• InChI: InChI=1S/C14H15NO2S/c1-3-9-4-6-10(7-5-9)11-8-18-13(15)12(11)14(16)17-2/h4-8H,3,15H2,1-2H3
• InChIKey: AJHNJSDIOXJGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 350989-89-8
• MDL Number: MFCD01922139
• PubChem SID: 160989686
• PubChem CID: 735185

CALCULATED PROPERTIES

• Acid pKa: 17.607662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.34945
• LogD (pH = 7.4): 4.34945
• Log P: 4.34945
• Molar Refractivity: 73.8278 cm^3
• Polarizability: 29.09987 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false