2-amino-4-methyl-5-pentylthiophene-3-carboxamide

• ChemBase ID: 237376
• Molecular Formular: C11H18N2OS
• Molecular Mass: 226.33842
• Monoisotopic Mass: 226.11398421
• SMILES: c1(c(sc(c1C)CCCCC)N)C(=O)N
• Canonical SMILES: CCCCCc1sc(c(c1C)C(=O)N)N
• InChI: InChI=1S/C11H18N2OS/c1-3-4-5-6-8-7(2)9(10(12)14)11(13)15-8/h3-6,13H2,1-2H3,(H2,12,14)
• InChIKey: ARQJLEHAVQKWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-5-pentylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-5-pentylthiophene-3-carboxamide
• Synonyms: 2-amino-4-methyl-5-pentylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD11198349
• PubChem SID: 164293286
• PubChem CID: 43129689

CALCULATED PROPERTIES

• Acid pKa: 15.422305
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.528955
• LogD (pH = 7.4): 3.528955
• Log P: 3.528955
• Molar Refractivity: 64.527 cm^3
• Polarizability: 23.856321 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.922

Product Information

• Purity: 95%