4-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 232497
• Molecular Formular: C21H24N2O3S2
• Molecular Mass: 416.55686
• Monoisotopic Mass: 416.12283464
• SMILES: c12c(nc(n(c1=O)CCc1cc(c(cc1)OC)OC)S)sc1c2CCC(C1)C
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(S)nc2c(c1=O)c1CCC(Cc1s2)C
• InChI: InChI=1S/C21H24N2O3S2/c1-12-4-6-14-17(10-12)28-19-18(14)20(24)23(21(27)22-19)9-8-13-5-7-15(25-2)16(11-13)26-3/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,22,27)
• InChIKey: HHRDLHJFYAYKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-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]-11-methyl-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-Dimethoxy-phenyl)-ethyl]-2-mercapto-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03945331
• PubChem SID: 164288407
• PubChem CID: 3795362

CALCULATED PROPERTIES

• Acid pKa: 6.3922367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.452322
• LogD (pH = 7.4): 4.6906734
• Log P: 5.4999704
• Molar Refractivity: 116.0835 cm^3
• Polarizability: 43.394566 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.987

Product Information

• Purity: 95%