2-chloro-N'-{thieno[2,3-d]pyrimidin-4-yl}acetohydrazide

• ChemBase ID: 81720
• Molecular Formular: C8H7ClN4OS
• Molecular Mass: 242.68538
• Monoisotopic Mass: 242.00290954
• SMILES: n1cnc(c2c1scc2)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNc1ncnc2c1ccs2
• InChI: InChI=1S/C8H7ClN4OS/c9-3-6(14)12-13-7-5-1-2-15-8(5)11-4-10-7/h1-2,4H,3H2,(H,12,14)(H,10,11,13)
• InChIKey: AEIVBZRRJCMYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-{thieno[2,3-d]pyrimidin-4-yl}acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-{thieno[2,3-d]pyrimidin-4-yl}acetohydrazide
• Synonyms: N'1-thieno[2,3-d]pyrimidin-4-yl-2-chloroethanohydrazide

Database IDs

• MDL Number: MFCD00728984
• PubChem SID: 162068839
• PubChem CID: 2777672

CALCULATED PROPERTIES

• Acid pKa: 10.934314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5236797
• LogD (pH = 7.4): 1.5235801
• Log P: 1.5236926
• Molar Refractivity: 59.1702 cm^3
• Polarizability: 22.033142 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true