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

• ChemBase ID: 26390
• Molecular Formular: C16H13NO2S
• Molecular Mass: 283.34492
• Monoisotopic Mass: 283.06669966
• SMILES: c1(c(c(sc1)N)C(=O)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)c1c(N)scc1c1cccc2c1cccc2
• InChI: InChI=1S/C16H13NO2S/c1-19-16(18)14-13(9-20-15(14)17)12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,17H2,1H3
• InChIKey: WTDVPXJTBONOAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 350997-17-0
• MDL Number: MFCD01923298
• PubChem SID: 160989697
• PubChem CID: 1351988

CALCULATED PROPERTIES

• Acid pKa: 17.58442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.380937
• LogD (pH = 7.4): 4.380937
• Log P: 4.380937
• Molar Refractivity: 80.6358 cm^3
• Polarizability: 33.04406 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false