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

• ChemBase ID: 26703
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(c(sc(c1c1ccccc1)CC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1c1ccccc1)CC
• InChI: InChI=1S/C14H15NO2S/c1-3-10-11(9-7-5-4-6-8-9)12(13(15)18-10)14(16)17-2/h4-8H,3,15H2,1-2H3
• InChIKey: JCOKGFUZPXBGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588678-88-0
• MDL Number: MFCD03422702
• PubChem SID: 160990010
• PubChem CID: 3870274

CALCULATED PROPERTIES

• Acid pKa: 18.434809
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4818897
• LogD (pH = 7.4): 4.4818897
• Log P: 4.4818897
• Molar Refractivity: 73.7659 cm^3
• Polarizability: 29.098585 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false