ethyl 3-amino-5-(4-methylphenyl)thiophene-2-carboxylate

• ChemBase ID: 249487
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(sc(cc1N)c1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccc(cc1)C
• InChI: InChI=1S/C14H15NO2S/c1-3-17-14(16)13-11(15)8-12(18-13)10-6-4-9(2)5-7-10/h4-8H,3,15H2,1-2H3
• InChIKey: AGQZOTASEBVECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37572-22-8
• MDL Number: MFCD06653297
• PubChem SID: 164305397
• PubChem CID: 4715204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.224839
• LogD (pH = 7.4): 4.224839
• Log P: 4.224839
• Molar Refractivity: 74.3837 cm^3
• Polarizability: 29.097052 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 4.989

Product Information

• Purity: 95%