ethyl 2-amino-4-(naphthalen-1-yl)thiophene-3-carboxylate

• ChemBase ID: 26413
• Molecular Formular: C17H15NO2S
• Molecular Mass: 297.3715
• Monoisotopic Mass: 297.08234973
• SMILES: c1(c(c(sc1)N)C(=O)OCC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1cccc2c1cccc2
• InChI: InChI=1S/C17H15NO2S/c1-2-20-17(19)15-14(10-21-16(15)18)13-9-5-7-11-6-3-4-8-12(11)13/h3-10H,2,18H2,1H3
• InChIKey: KYUYHVLGODSIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(naphthalen-1-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(naphthalen-1-yl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(1-naphthyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 350997-18-1
• MDL Number: MFCD01924059
• PubChem SID: 160989720
• PubChem CID: 708729

CALCULATED PROPERTIES

• Acid pKa: 17.577408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.737745
• LogD (pH = 7.4): 4.737745
• Log P: 4.737745
• Molar Refractivity: 85.3844 cm^3
• Polarizability: 34.890633 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