methyl 2-({7-methylthieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetate

• ChemBase ID: 81658
• Molecular Formular: C10H10N2O2S2
• Molecular Mass: 254.3286
• Monoisotopic Mass: 254.01836957
• SMILES: s1c2c(ncnc2SCC(=O)OC)c(c1)C
• Canonical SMILES: COC(=O)CSc1ncnc2c1scc2C
• InChI: InChI=1S/C10H10N2O2S2/c1-6-3-15-9-8(6)11-5-12-10(9)16-4-7(13)14-2/h3,5H,4H2,1-2H3
• InChIKey: DJOSLIPUXGYBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({7-methylthieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetate
• IUPAC Traditional name: methyl 2-({7-methylthieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetate
• Synonyms: methyl 2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)thio]acetate

Database IDs

• CAS Number: 175137-23-2
• MDL Number: MFCD00205197
• PubChem SID: 162068777
• PubChem CID: 2777588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3602319
• LogD (pH = 7.4): 2.36025
• Log P: 2.36025
• Molar Refractivity: 64.8053 cm^3
• Polarizability: 25.852226 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%