2-amino-4-ethyl-5-methyl-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide

• ChemBase ID: 26709
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: c1(c(sc(c1CC)C)N)C(=O)NCc1cnccc1
• Canonical SMILES: CCc1c(C)sc(c1C(=O)NCc1cccnc1)N
• InChI: InChI=1S/C14H17N3OS/c1-3-11-9(2)19-13(15)12(11)14(18)17-8-10-5-4-6-16-7-10/h4-7H,3,8,15H2,1-2H3,(H,17,18)
• InChIKey: JTVIASQDTMEDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-5-methyl-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-5-methyl-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
• Synonyms: 2-Amino-4-ethyl-5-methyl-N-(pyridin-3-ylmethyl)-thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03468377
• PubChem SID: 160990016
• PubChem CID: 843581

CALCULATED PROPERTIES

• Acid pKa: 15.790242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8531973
• LogD (pH = 7.4): 2.9247122
• Log P: 2.9257257
• Molar Refractivity: 78.1534 cm^3
• Polarizability: 28.8619 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false