1-(3-chlorophenyl)-3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea

• ChemBase ID: 5012
• Molecular Formular: C18H15ClN6OS2
• Molecular Mass: 430.9343
• Monoisotopic Mass: 430.04372881
• SMILES: c1ccc(cc1NC(=O)Nc1ncc(CCNc2c3c(ccs3)ncn2)s1)Cl
• Canonical SMILES: O=C(Nc1ncc(s1)CCNc1ncnc2c1scc2)Nc1cccc(c1)Cl
• InChI: InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
• InChIKey: FAYAUAZLLLJJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea
• IUPAC Traditional name: 1-(3-chlorophenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
• Synonyms: 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea

Database IDs

• PubChem SID: 99443832; 160968444
• PubChem CID: 24995524

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.162864
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.6071897
• LogD (pH = 7.4): 4.616081
• Log P: 4.6169167
• Molar Refractivity: 114.9411 cm^3
• Polarizability: 42.515167 Å^3
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.75
• LOG S: -4.65
• Solubility (Water): 9.71e-03 g/l

DETAILS

DrugBank - DB07361

Drug information: experimental