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

• ChemBase ID: 26461
• Molecular Formular: C17H21NO2S
• Molecular Mass: 303.41914
• Monoisotopic Mass: 303.12929992
• SMILES: c1(c(sc(c1c1ccc(cc1)CC(C)C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C17H21NO2S/c1-10(2)9-12-5-7-13(8-6-12)14-11(3)21-16(18)15(14)17(19)20-4/h5-8,10H,9,18H2,1-4H3
• InChIKey: CDHIWXJSWNNNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01922042
• PubChem SID: 160989768
• PubChem CID: 903835

CALCULATED PROPERTIES

• Acid pKa: 18.516657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7268987
• LogD (pH = 7.4): 5.7268987
• Log P: 5.7268987
• Molar Refractivity: 88.0337 cm^3
• Polarizability: 34.549248 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