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

• ChemBase ID: 250273
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: c1(sc(cc1N)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccc(cc1)OC
• InChI: InChI=1S/C14H15NO3S/c1-3-18-14(16)13-11(15)8-12(19-13)9-4-6-10(17-2)7-5-9/h4-8H,3,15H2,1-2H3
• InChIKey: ZEMJHAZGTAILJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37572-24-0
• MDL Number: MFCD00437443
• PubChem SID: 164306183
• PubChem CID: 825579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5537462
• LogD (pH = 7.4): 3.5537462
• Log P: 3.5537462
• Molar Refractivity: 75.8057 cm^3
• Polarizability: 29.84737 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 4.425

Product Information

• Purity: 95%