propyl 2-amino-4-phenylthiophene-3-carboxylate

• ChemBase ID: 26414
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(c(csc1N)c1ccccc1)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)scc1c1ccccc1
• InChI: InChI=1S/C14H15NO2S/c1-2-8-17-14(16)12-11(9-18-13(12)15)10-6-4-3-5-7-10/h3-7,9H,2,8,15H2,1H3
• InChIKey: LKXQNNNAZINRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-4-phenylthiophene-3-carboxylate
• Synonyms: Propyl 2-amino-4-phenylthiophene-3-carboxylate

Database IDs

• CAS Number: 350988-43-1
• MDL Number: MFCD01921976
• PubChem SID: 160989721
• PubChem CID: 2887380

CALCULATED PROPERTIES

• Acid pKa: 17.596447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2707906
• LogD (pH = 7.4): 4.2707906
• Log P: 4.2707906
• Molar Refractivity: 73.4582 cm^3
• Polarizability: 29.180357 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false