methyl 3-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoate

• ChemBase ID: 503456
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c12c(=O)n(cnc1scc2C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C11H12N2O3S/c1-7-5-17-10-9(7)11(15)13(6-12-10)4-3-8(14)16-2/h5-6H,3-4H2,1-2H3
• InChIKey: IFXJYDVQDQHAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoate
• IUPAC Traditional name: methyl 3-{5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}propanoate
• Synonyms: methyl 3-(5-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2685103
• LogD (pH = 7.4): 1.269159
• Log P: 1.2691673
• Molar Refractivity: 64.6561 cm^3
• Polarizability: 23.671535 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -2.05
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4