1-(1-benzothiophen-2-ylmethyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 822800
• Molecular Formular: C16H18N4O2S2
• Molecular Mass: 362.46972
• Monoisotopic Mass: 362.08711784
• SMILES: c1(sc(nn1)CCOCC)NC(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C16H18N4O2S2/c1-2-22-8-7-14-19-20-16(24-14)18-15(21)17-10-12-9-11-5-3-4-6-13(11)23-12/h3-6,9H,2,7-8,10H2,1H3,(H2,17,18,20,21)
• InChIKey: SLUBMXSEROTSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-2-ylmethyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-(1-benzothiophen-2-ylmethyl)-3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-(1-benzothien-2-ylmethyl)-N'-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.321594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.836077
• LogD (pH = 7.4): 2.8355901
• Log P: 2.8360841
• Molar Refractivity: 97.3778 cm^3
• Polarizability: 37.032387 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.22
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7