methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate

• ChemBase ID: 120346
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(c(sc(c1C)c1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c1-8-10(13(15)16-2)12(14)17-11(8)9-6-4-3-5-7-9/h3-7H,14H2,1-2H3
• InChIKey: PXOVHWCIJDUPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
• Synonyms: methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate

Database IDs

• PubChem SID: 162214699
• PubChem CID: 921213

CALCULATED PROPERTIES

• Acid pKa: 17.959959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9015875
• LogD (pH = 7.4): 3.9015875
• Log P: 3.9015875
• Molar Refractivity: 69.0109 cm^3
• Polarizability: 27.252613 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true