3-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 430134
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: c12c(ncn(c1=O)CCN1C(=O)OCC1)sc(c2C)C
• Canonical SMILES: Cc1c(C)sc2c1c(=O)n(CCN1CCOC1=O)cn2
• InChI: InChI=1S/C13H15N3O3S/c1-8-9(2)20-11-10(8)12(17)16(7-14-11)4-3-15-5-6-19-13(15)18/h7H,3-6H2,1-2H3
• InChIKey: AFJXINXYFLNUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-{5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl}ethyl)-1,3-oxazolidin-2-one
• Synonyms: 5,6-dimethyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Log P: 1.7474431
• Molar Refractivity: 76.1042 cm^3
• Polarizability: 27.697664 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7469858
• LogD (pH = 7.4): 1.7474372

供应商提供(Chembridge)

• Log P: 1.17
• LOG S: -2.34
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0