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

• ChemBase ID: 236196
• Molecular Formular: C15H14N2O2S2
• Molecular Mass: 318.41386
• Monoisotopic Mass: 318.0496697
• SMILES: n1(c(=O)c2c(nc1S)sc1c2CCCC1)Cc1occc1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3
• InChI: InChI=1S/C15H14N2O2S2/c18-14-12-10-5-1-2-6-11(10)21-13(12)16-15(20)17(14)8-9-4-3-7-19-9/h3-4,7H,1-2,5-6,8H2,(H,16,20)
• InChIKey: UZNIXIMNLQKJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-furylmethyl)-2-mercapto-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03944763
• PubChem SID: 164292106
• PubChem CID: 2081077

CALCULATED PROPERTIES

• Acid pKa: 6.23725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.232939
• LogD (pH = 7.4): 3.4195013
• Log P: 4.299879
• Molar Refractivity: 86.2444 cm^3
• Polarizability: 31.569523 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.657

Product Information

• Purity: 95%