4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 232603
• Molecular Formular: C20H22N2O3S2
• Molecular Mass: 402.53028
• Monoisotopic Mass: 402.10718457
• SMILES: c12c(nc(n(c1=O)CCc1cc(c(cc1)OC)OC)S)sc1c2CCCC1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C20H22N2O3S2/c1-24-14-8-7-12(11-15(14)25-2)9-10-22-19(23)17-13-5-3-4-6-16(13)27-18(17)21-20(22)26/h7-8,11H,3-6,9-10H2,1-2H3,(H,21,26)
• InChIKey: NHGSHFZESXWOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-mercapto-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03944748
• PubChem SID: 164288513
• PubChem CID: 3762397

CALCULATED PROPERTIES

• Acid pKa: 6.366268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.162603
• LogD (pH = 7.4): 4.3911533
• Log P: 5.212951
• Molar Refractivity: 111.5349 cm^3
• Polarizability: 41.558517 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.468

Product Information

• Purity: 95%