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

• ChemBase ID: 812119
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: s1c(c(c(c1c1ccc(cc1)OC)C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)c1ccc(cc1)OC
• InChI: InChI=1S/C15H17NO3S/c1-4-19-15(17)12-9(2)13(20-14(12)16)10-5-7-11(18-3)8-6-10/h5-8H,4,16H2,1-3H3
• InChIKey: MVSLPTXAIZOIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-(4-methoxyphenyl)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-(4-methoxyphenyl)-4-methylthiophene-3-carboxylate
• Synonyms: ETHYL 2-AMINO-5-(4-METHOXY-PHENYL)-4-METHYL-THIOPHENE-3-CARBOXYLATE

Database IDs

• CAS Number: 165809-38-1

CALCULATED PROPERTIES

• Acid pKa: 18.02076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.100724
• LogD (pH = 7.4): 4.100724
• Log P: 4.100724
• Molar Refractivity: 80.2227 cm^3
• Polarizability: 31.608553 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%