N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase ID: 843526
• Molecular Formular: C13H16N4OS2
• Molecular Mass: 308.42234
• Monoisotopic Mass: 308.07655315
• SMILES: c1(scc2c1CCCC2)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C13H16N4OS2/c14-13-17-16-10(20-13)5-6-15-12(18)11-9-4-2-1-3-8(9)7-19-11/h7H,1-6H2,(H2,14,17)(H,15,18)
• InChIKey: QESCZQOWUUSIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.100542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0777164
• LogD (pH = 7.4): 2.0777202
• Log P: 2.0777202
• Molar Refractivity: 82.5491 cm^3
• Polarizability: 29.727139 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.62
• LOG S: -2.83
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4