propan-2-yl 2-amino-4-phenylthiophene-3-carboxylate

• ChemBase ID: 26431
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(C(=O)OC(C)C)c(csc1N)c1ccccc1
• Canonical SMILES: CC(OC(=O)c1c(N)scc1c1ccccc1)C
• InChI: InChI=1S/C14H15NO2S/c1-9(2)17-14(16)12-11(8-18-13(12)15)10-6-4-3-5-7-10/h3-9H,15H2,1-2H3
• InChIKey: UTTXADKTKIRQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-4-phenylthiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-4-phenylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01923014
• PubChem SID: 160989738
• PubChem CID: 903999

CALCULATED PROPERTIES

• Acid pKa: 17.589909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.164843
• LogD (pH = 7.4): 4.164843
• Log P: 4.164843
• Molar Refractivity: 73.353 cm^3
• Polarizability: 29.180368 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