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

• ChemBase ID: 306440
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(c(sc(c1)C(c1ccccc1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(sc1N)C(c1ccccc1)C
• InChI: InChI=1S/C15H17NO2S/c1-3-18-15(17)12-9-13(19-14(12)16)10(2)11-7-5-4-6-8-11/h4-10H,3,16H2,1-2H3
• InChIKey: DIXRCLQTPWTGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884497-37-4
• MDL Number: MFCD03419890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.612295
• LogD (pH = 7.4): 4.612295
• Log P: 4.612295
• Molar Refractivity: 77.9449 cm^3
• Polarizability: 29.589169 Å^3
• Polar Surface Area: 52.32 Å^2