ethyl 2-[3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate

• ChemBase ID: 232088
• Molecular Formular: C12H12N4O2S2
• Molecular Mass: 308.37928
• Monoisotopic Mass: 308.04016764
• SMILES: n12c(nnc1SCC(=N2)CC(=O)OCC)c1sccc1
• Canonical SMILES: CCOC(=O)CC1=Nn2c(SC1)nnc2c1cccs1
• InChI: InChI=1S/C12H12N4O2S2/c1-2-18-10(17)6-8-7-20-12-14-13-11(16(12)15-8)9-4-3-5-19-9/h3-5H,2,6-7H2,1H3
• InChIKey: GMCWXHUWHFUMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
• IUPAC Traditional name: ethyl 2-[3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
• Synonyms: (3-Thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD00729091
• PubChem SID: 164287998
• PubChem CID: 700965

CALCULATED PROPERTIES

• Acid pKa: 19.540037
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8057701
• LogD (pH = 7.4): 1.6497473
• Log P: 1.6842921
• Molar Refractivity: 90.9656 cm^3
• Polarizability: 30.151827 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.651

Product Information

• Purity: 95%