methyl 2-amino-4-(3-methylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26367
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(c(csc1N)c1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1c1cccc(c1)C
• InChI: InChI=1S/C13H13NO2S/c1-8-4-3-5-9(6-8)10-7-17-12(14)11(10)13(15)16-2/h3-7H,14H2,1-2H3
• InChIKey: NDLHDOXPPFPXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(3-methylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(3-methylphenyl)thiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(3-methylphenyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01923508
• PubChem SID: 160989674
• PubChem CID: 874628

CALCULATED PROPERTIES

• Acid pKa: 17.603355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9048815
• LogD (pH = 7.4): 3.9048815
• Log P: 3.9048815
• Molar Refractivity: 69.2268 cm^3
• Polarizability: 27.258694 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