methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate

• ChemBase ID: 81683
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: s1c(c(cc1c1ccc(cc1)CC(C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1N)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C16H19NO2S/c1-10(2)8-11-4-6-12(7-5-11)14-9-13(17)15(20-14)16(18)19-3/h4-7,9-10H,8,17H2,1-3H3
• InChIKey: CYBUSLWBHVFSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate
• Synonyms: methyl 3-amino-5-(4-isobutylphenyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 208944-55-2
• MDL Number: MFCD00135295
• PubChem SID: 162068802
• PubChem CID: 2777618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0441875
• LogD (pH = 7.4): 5.0441875
• Log P: 5.0441875
• Molar Refractivity: 83.3857 cm^3
• Polarizability: 32.783638 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false