2-amino-N-benzyl-4-ethyl-5-methylthiophene-3-carboxamide

• ChemBase ID: 26732
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: c1(c(sc(c1CC)C)N)C(=O)NCc1ccccc1
• Canonical SMILES: CCc1c(C)sc(c1C(=O)NCc1ccccc1)N
• InChI: InChI=1S/C15H18N2OS/c1-3-12-10(2)19-14(16)13(12)15(18)17-9-11-7-5-4-6-8-11/h4-8H,3,9,16H2,1-2H3,(H,17,18)
• InChIKey: MBSUQPMVJLNNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzyl-4-ethyl-5-methylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-benzyl-4-ethyl-5-methylthiophene-3-carboxamide
• Synonyms: 2-Amino-N-benzyl-4-ethyl-5-methylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03944405
• PubChem SID: 160990039
• PubChem CID: 4635035

CALCULATED PROPERTIES

• Acid pKa: 15.855317
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.143398
• LogD (pH = 7.4): 4.1433983
• Log P: 4.1433983
• Molar Refractivity: 80.3103 cm^3
• Polarizability: 29.748318 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false