6-(4-chlorophenyl)-3-{3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 127635
• Molecular Formular: C25H24ClN3O3S
• Molecular Mass: 481.99436
• Monoisotopic Mass: 481.12269032
• SMILES: C1CCCN1CCOc1ccc(cc1OC)n1cnc2cc(sc2c1=O)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)n1cnc2c(c1=O)sc(c2)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3
• InChIKey: MWULMTACIBZPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)-3-{3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 6-(4-chlorophenyl)-3-{3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}thieno[3,2-d]pyrimidin-4-one
• Synonyms: GW-803,430

Database IDs

• CAS Number: 515141-51-2
• PubChem SID: 162221953
• PubChem CID: 9826520
• Wikipedia Title: GW-803,430

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9843209
• LogD (pH = 7.4): 3.7319515
• Log P: 4.876333
• Molar Refractivity: 132.6752 cm^3
• Polarizability: 51.286602 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true