methyl 2-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl}acetate

• ChemBase ID: 231350
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c12c(ncn(c1=O)CC(=O)OC)sc1c2CCCC1
• Canonical SMILES: COC(=O)Cn1cnc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C13H14N2O3S/c1-18-10(16)6-15-7-14-12-11(13(15)17)8-4-2-3-5-9(8)19-12/h7H,2-6H2,1H3
• InChIKey: JITSUDQGADZKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}acetate
• IUPAC Traditional name: methyl 2-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}acetate
• Synonyms: (4-Oxo-5,6,7,8-tetrahydro-4H-benzo[4,5]thieno[2,3-d]pyrimidin-3-yl)-acetic acid methyl ester

Database IDs

• CAS Number: 450376-42-8
• MDL Number: MFCD02936086
• PubChem SID: 164287260
• PubChem CID: 772904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1033776
• LogD (pH = 7.4): 2.1034262
• Log P: 2.1034267
• Molar Refractivity: 72.3358 cm^3
• Polarizability: 26.53479 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.071

Product Information

• Purity: 95%