methyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26457
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(c(sc(c1c1ccc(cc1)CCC)C)N)C(=O)OC
• Canonical SMILES: CCCc1ccc(cc1)c1c(C)sc(c1C(=O)OC)N
• InChI: InChI=1S/C16H19NO2S/c1-4-5-11-6-8-12(9-7-11)13-10(2)20-15(17)14(13)16(18)19-3/h6-9H,4-5,17H2,1-3H3
• InChIKey: YLXCOGDDJJFWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
• Synonyms: Methyl 2-amino-5-methyl-4-(4-propylphenyl)-thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01922132
• PubChem SID: 160989764
• PubChem CID: 874656

CALCULATED PROPERTIES

• Acid pKa: 18.51674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4398794
• LogD (pH = 7.4): 5.4398794
• Log P: 5.4398794
• Molar Refractivity: 83.4851 cm^3
• Polarizability: 32.705273 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false