ethyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26409
• Molecular Formular: C17H21NO2S
• Molecular Mass: 303.41914
• Monoisotopic Mass: 303.12929992
• SMILES: c1(c(csc1N)c1ccc(C(C)(C)C)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H21NO2S/c1-5-20-16(19)14-13(10-21-15(14)18)11-6-8-12(9-7-11)17(2,3)4/h6-10H,5,18H2,1-4H3
• InChIKey: CVICNZAIGJEBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01917386
• PubChem SID: 160989716
• PubChem CID: 727606

CALCULATED PROPERTIES

• Acid pKa: 17.60002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2933245
• LogD (pH = 7.4): 5.2933245
• Log P: 5.2933245
• Molar Refractivity: 87.6001 cm^3
• Polarizability: 34.63033 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