ethyl 2-amino-4-(4-cyclohexylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26410
• Molecular Formular: C19H23NO2S
• Molecular Mass: 329.45642
• Monoisotopic Mass: 329.14494998
• SMILES: c1(c(csc1N)c1ccc(cc1)C1CCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C19H23NO2S/c1-2-22-19(21)17-16(12-23-18(17)20)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h8-13H,2-7,20H2,1H3
• InChIKey: ALZUZJDASXBUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01922913
• PubChem SID: 160989717
• PubChem CID: 2166512

CALCULATED PROPERTIES

• Acid pKa: 17.60009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8632574
• LogD (pH = 7.4): 5.8632574
• Log P: 5.8632574
• Molar Refractivity: 95.1258 cm^3
• Polarizability: 37.585693 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