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

• ChemBase ID: 26490
• Molecular Formular: C19H25NO2S
• Molecular Mass: 331.4723
• Monoisotopic Mass: 331.16060005
• SMILES: c1(c(sc(c1c1ccc(cc1)CC(C)C)C)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc(c1c1ccc(cc1)CC(C)C)C)C
• InChI: InChI=1S/C19H25NO2S/c1-11(2)10-14-6-8-15(9-7-14)16-13(5)23-18(20)17(16)19(21)22-12(3)4/h6-9,11-12H,10,20H2,1-5H3
• InChIKey: RNSKOKWBRZTQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-4-(4-isobutylphenyl)-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02090981
• PubChem SID: 160989797
• PubChem CID: 5058892

CALCULATED PROPERTIES

• Acid pKa: 18.501457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.500282
• LogD (pH = 7.4): 6.500282
• Log P: 6.500282
• Molar Refractivity: 97.2011 cm^3
• Polarizability: 38.238274 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