N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-benzothiophene-5-carboxamide

• ChemBase ID: 423711
• Molecular Formular: C14H13N3OS2
• Molecular Mass: 303.40252
• Monoisotopic Mass: 303.05000405
• SMILES: n1c(scc1CCNC(=O)c1cc2c(scc2)cc1)N
• Canonical SMILES: Nc1scc(n1)CCNC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C14H13N3OS2/c15-14-17-11(8-20-14)3-5-16-13(18)10-1-2-12-9(7-10)4-6-19-12/h1-2,4,6-8H,3,5H2,(H2,15,17)(H,16,18)
• InChIKey: BMUNNIWAOBAMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-benzothiophene-5-carboxamide
• IUPAC Traditional name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-benzothiophene-5-carboxamide
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-benzothiophene-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.421614
• LogD (pH = 7.4): 2.4798627
• Log P: 2.4806616
• Molar Refractivity: 81.5451 cm^3
• Polarizability: 31.51242 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.2
• LOG S: -4.15
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4