tert-butyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

• ChemBase ID: 57699
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: c1(c(sc(c1C)C(=O)OC(C)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc(c1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O2S/c1-6-7(5-12)9(13)16-8(6)10(14)15-11(2,3)4/h13H2,1-4H3
• InChIKey: MEZVASFJFSHRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
• Synonyms: tert-Butyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD02853926
• PubChem SID: 162062462
• PubChem CID: 18445366

CALCULATED PROPERTIES

• Acid pKa: 17.342007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6501515
• LogD (pH = 7.4): 2.6501515
• Log P: 2.6501515
• Molar Refractivity: 63.4019 cm^3
• Polarizability: 23.727371 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false