N-{2-[5-(2-amino-1,3-thiazol-4-yl)thiophen-2-yl]ethyl}acetamide hydrochloride

• ChemBase ID: 250894
• Molecular Formular: C11H14ClN3OS2
• Molecular Mass: 303.83136
• Monoisotopic Mass: 303.02668176
• SMILES: c1(nc(sc1)N)c1sc(cc1)CCNC(=O)C.Cl
• Canonical SMILES: CC(=O)NCCc1ccc(s1)c1csc(n1)N.Cl
• InChI: InChI=1S/C11H13N3OS2.ClH/c1-7(15)13-5-4-8-2-3-10(17-8)9-6-16-11(12)14-9;/h2-3,6H,4-5H2,1H3,(H2,12,14)(H,13,15);1H
• InChIKey: WNSMITHKPCYSEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(2-amino-1,3-thiazol-4-yl)thiophen-2-yl]ethyl}acetamide hydrochloride
• IUPAC Traditional name: N-{2-[5-(2-amino-1,3-thiazol-4-yl)thiophen-2-yl]ethyl}acetamide hydrochloride
• Synonyms: N-{2-[5-(2-amino-1,3-thiazol-4-yl)thien-2-yl]ethyl}acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447237
• PubChem SID: 164306804
• PubChem CID: 20154220

CALCULATED PROPERTIES

• Log P: 1.6633021
• Molar Refractivity: 69.6609 cm^3
• Polarizability: 27.441286 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.474318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6552826
• LogD (pH = 7.4): 1.6632001

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.1

Product Information

• Purity: 95%
• Salt Data: HCl