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

• ChemBase ID: 246713
• Molecular Formular: C14H15ClN2O2S
• Molecular Mass: 310.7991
• Monoisotopic Mass: 310.05427641
• SMILES: c12c(nc(n(c1=O)CC(=O)C)CCl)sc1c2CCCC1
• Canonical SMILES: ClCc1nc2sc3c(c2c(=O)n1CC(=O)C)CCCC3
• InChI: InChI=1S/C14H15ClN2O2S/c1-8(18)7-17-11(6-15)16-13-12(14(17)19)9-4-2-3-5-10(9)20-13/h2-7H2,1H3
• InChIKey: IBDXLMKQAFNDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263263
• PubChem SID: 164302623
• PubChem CID: 2113474

CALCULATED PROPERTIES

• Acid pKa: 18.797981
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8731852
• LogD (pH = 7.4): 2.8732007
• Log P: 2.8732007
• Molar Refractivity: 80.3615 cm^3
• Polarizability: 29.509775 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.368

Product Information

• Purity: 95%