propan-2-yl 2-amino-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26439
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(c(csc1N)c1c(cc(cc1)C)C)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)scc1c1ccc(cc1C)C)C
• InChI: InChI=1S/C16H19NO2S/c1-9(2)19-16(18)14-13(8-20-15(14)17)12-6-5-10(3)7-11(12)4/h5-9H,17H2,1-4H3
• InChIKey: TXWOEVMEJFOLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01923561
• PubChem SID: 160989746
• PubChem CID: 3388250

CALCULATED PROPERTIES

• Acid pKa: 17.591732
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1916857
• LogD (pH = 7.4): 5.1916857
• Log P: 5.1916857
• Molar Refractivity: 83.4354 cm^3
• Polarizability: 32.709175 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false