11-[2-(3,4-dimethoxyphenyl)ethyl]-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 232495
• Molecular Formular: C19H20N2O3S2
• Molecular Mass: 388.5037
• Monoisotopic Mass: 388.09153451
• SMILES: c12c(nc(n(c1=O)CCc1cc(c(cc1)OC)OC)S)sc1c2CCC1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C19H20N2O3S2/c1-23-13-7-6-11(10-14(13)24-2)8-9-21-18(22)16-12-4-3-5-15(12)26-17(16)20-19(21)25/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,25)
• InChIKey: YOWCQBNSNZMYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[2-(3,4-dimethoxyphenyl)ethyl]-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-[2-(3,4-dimethoxyphenyl)ethyl]-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD04614710
• PubChem SID: 164288405
• PubChem CID: 3795360

CALCULATED PROPERTIES

• Acid pKa: 6.3373666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.714789
• LogD (pH = 7.4): 3.9329352
• Log P: 4.7683825
• Molar Refractivity: 106.9339 cm^3
• Polarizability: 39.723324 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.909

Product Information

• Purity: 95%