methyl 2-amino-4-(2,4-dimethylphenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26466
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(c(c(sc1N)C)c1c(cc(cc1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1c1ccc(cc1C)C)C
• InChI: InChI=1S/C15H17NO2S/c1-8-5-6-11(9(2)7-8)12-10(3)19-14(16)13(12)15(17)18-4/h5-7H,16H2,1-4H3
• InChIKey: NDCGBVVXODSNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(2,4-dimethylphenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(2,4-dimethylphenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(2,4-dimethylphenyl)-5-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 351156-17-7
• MDL Number: MFCD01923465
• PubChem SID: 160989773
• PubChem CID: 874702

CALCULATED PROPERTIES

• Acid pKa: 18.515213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0641637
• LogD (pH = 7.4): 5.0641637
• Log P: 5.0641637
• Molar Refractivity: 79.3243 cm^3
• Polarizability: 30.783602 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false