methyl 2-amino-5-(1-phenylethyl)thiophene-3-carboxylate

• ChemBase ID: 26655
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(c(sc(c1)C(c1ccccc1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(sc1N)C(c1ccccc1)C
• InChI: InChI=1S/C14H15NO2S/c1-9(10-6-4-3-5-7-10)12-8-11(13(15)18-12)14(16)17-2/h3-9H,15H2,1-2H3
• InChIKey: FLGJKAWEVKYTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(1-phenylethyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(1-phenylethyl)thiophene-3-carboxylate
• Synonyms: Methyl 2-amino-5-(1-phenylethyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 884497-36-3
• MDL Number: MFCD03419889
• PubChem SID: 160989962
• PubChem CID: 3518251

CALCULATED PROPERTIES

• Acid pKa: 18.181805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2554874
• LogD (pH = 7.4): 4.2554874
• Log P: 4.2554874
• Molar Refractivity: 73.1963 cm^3
• Polarizability: 27.749893 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