8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase ID: 123760
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c12c(c3c(s1)CCCCC3)c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1c1CCCCCc1s2
• InChI: InChI=1S/C11H12N2OS/c14-10-9-7-4-2-1-3-5-8(7)15-11(9)13-6-12-10/h6H,1-5H2,(H,12,13,14)
• InChIKey: SMKVVKXYWCYSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• Synonyms: 6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one; 8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one

Database IDs

• PubChem SID: 162218113
• PubChem CID: 218061

CALCULATED PROPERTIES

• Acid pKa: 9.842672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.700082
• LogD (pH = 7.4): 2.6990857
• Log P: 2.700442
• Molar Refractivity: 61.1864 cm^3
• Polarizability: 22.011038 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.255

Product Information

• Purity: 95%