ethyl 2-amino-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophene-3-carboxylate

• ChemBase ID: 26477
• Molecular Formular: C18H23NO2S
• Molecular Mass: 317.44572
• Monoisotopic Mass: 317.14494998
• SMILES: c1(c(sc(c1c1ccc(cc1)CC(C)C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C18H23NO2S/c1-5-21-18(20)16-15(12(4)22-17(16)19)14-8-6-13(7-9-14)10-11(2)3/h6-9,11H,5,10,19H2,1-4H3
• InChIKey: YNWMFBCBCJQLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(4-isobutylphenyl)-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01922095
• PubChem SID: 160989784
• PubChem CID: 2887288

CALCULATED PROPERTIES

• Acid pKa: 18.509062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.083707
• LogD (pH = 7.4): 6.083707
• Log P: 6.083707
• Molar Refractivity: 92.7823 cm^3
• Polarizability: 36.393642 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