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

• ChemBase ID: 26385
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(c(csc1N)c1ccc(cc1)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C16H19NO2S/c1-10(2)8-11-4-6-12(7-5-11)13-9-20-15(17)14(13)16(18)19-3/h4-7,9-10H,8,17H2,1-3H3
• InChIKey: FHXRZGFHZVRWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 350990-40-8
• MDL Number: MFCD01922065
• PubChem SID: 160989692
• PubChem CID: 2756452

CALCULATED PROPERTIES

• Acid pKa: 17.607449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.081038
• LogD (pH = 7.4): 5.081038
• Log P: 5.081038
• Molar Refractivity: 82.9774 cm^3
• Polarizability: 32.7872 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false