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

• ChemBase ID: 233581
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(c(sc(c1c1ccc(cc1)C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccc(cc1)C)C
• InChI: InChI=1S/C15H17NO2S/c1-4-18-15(17)13-12(10(3)19-14(13)16)11-7-5-9(2)6-8-11/h5-8H,4,16H2,1-3H3
• InChIKey: UFBPTRLHPVERBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01993633
• PubChem SID: 164289491
• PubChem CID: 2393286

CALCULATED PROPERTIES

• Acid pKa: 18.50948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9075503
• LogD (pH = 7.4): 4.9075503
• Log P: 4.9075503
• Molar Refractivity: 79.0317 cm^3
• Polarizability: 30.862337 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.978

Product Information

• Purity: 95%