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

• ChemBase ID: 26473
• Molecular Formular: C17H21NO2S
• Molecular Mass: 303.41914
• Monoisotopic Mass: 303.12929992
• SMILES: c1(c(sc(c1c1ccc(cc1)CCC)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccc(cc1)CCC)C
• InChI: InChI=1S/C17H21NO2S/c1-4-6-12-7-9-13(10-8-12)14-11(3)21-16(18)15(14)17(19)20-5-2/h7-10H,4-6,18H2,1-3H3
• InChIKey: QVJPHFBYPVFGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01922164
• PubChem SID: 160989780
• PubChem CID: 5180789

CALCULATED PROPERTIES

• Acid pKa: 18.509146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7966876
• LogD (pH = 7.4): 5.7966876
• Log P: 5.7966876
• Molar Refractivity: 88.2337 cm^3
• Polarizability: 34.54939 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false