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

• ChemBase ID: 26381
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(c(csc1N)c1ccc(cc1)CCC)C(=O)OC
• Canonical SMILES: CCCc1ccc(cc1)c1csc(c1C(=O)OC)N
• InChI: InChI=1S/C15H17NO2S/c1-3-4-10-5-7-11(8-6-10)12-9-19-14(16)13(12)15(17)18-2/h5-9H,3-4,16H2,1-2H3
• InChIKey: QFCWGVYJQBMRMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01921968
• PubChem SID: 160989688
• PubChem CID: 2756544

CALCULATED PROPERTIES

• Acid pKa: 17.607555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7940187
• LogD (pH = 7.4): 4.7940187
• Log P: 4.7940187
• Molar Refractivity: 78.4288 cm^3
• Polarizability: 30.943357 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