ethyl 2-amino-4-[4-(propan-2-yl)phenyl]thiophene-3-carboxylate

• ChemBase ID: 26408
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(c(csc1N)c1ccc(cc1)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(cc1)C(C)C
• InChI: InChI=1S/C16H19NO2S/c1-4-19-16(18)14-13(9-20-15(14)17)12-7-5-11(6-8-12)10(2)3/h5-10H,4,17H2,1-3H3
• InChIKey: AVVSSBPDKUXIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-[4-(propan-2-yl)phenyl]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-isopropylphenyl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(4-isopropylphenyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 315683-17-1
• MDL Number: MFCD01922103
• PubChem SID: 160989715
• PubChem CID: 703924

CALCULATED PROPERTIES

• Acid pKa: 17.600328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.993277
• LogD (pH = 7.4): 4.993277
• Log P: 4.993277
• Molar Refractivity: 83.125 cm^3
• Polarizability: 32.786762 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false