ethyl 4-chloro-2-{[(2-cyanoethyl)sulfanyl]methyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 234294
• Molecular Formular: C14H14ClN3O2S2
• Molecular Mass: 355.86286
• Monoisotopic Mass: 355.02159638
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CSCCC#N
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CSCCC#N
• InChI: InChI=1S/C14H14ClN3O2S2/c1-3-20-14(19)11-8(2)10-12(15)17-9(18-13(10)22-11)7-21-6-4-5-16/h3-4,6-7H2,1-2H3
• InChIKey: JFEFDGOIHWXLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-{[(2-cyanoethyl)sulfanyl]methyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-{[(2-cyanoethyl)sulfanyl]methyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 4-chloro-2-{[(2-cyanoethyl)thio]methyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD06660718
• PubChem SID: 164290204
• PubChem CID: 3733272

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8403747
• LogD (pH = 7.4): 3.840375
• Log P: 3.840375
• Molar Refractivity: 90.3974 cm^3
• Polarizability: 34.40941 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%