11-(2-sulfanylethyl)-2,3,7,11-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase ID: 61079
• Molecular Formular: C11H10N4OS
• Molecular Mass: 246.2883
• Monoisotopic Mass: 246.05753196
• SMILES: c12c(n3c(nc2)ccn3)ccn(c1=O)CCS
• Canonical SMILES: SCCn1ccc2c(c1=O)cnc1n2ncc1
• InChI: InChI=1S/C11H10N4OS/c16-11-8-7-12-10-1-3-13-15(10)9(8)2-4-14(11)5-6-17/h1-4,7,17H,5-6H2
• InChIKey: OXTXHCMYDFEEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-sulfanylethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one; 11-(2-sulfanylethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• IUPAC Traditional name: 11-(2-sulfanylethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one; 11-(2-sulfanylethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• Synonyms: 7-(2-mercaptoethyl)pyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-6(7H)-one; 7-(2-Mercaptoethyl)pyrazolo[1,5-a]pyrido-[3,4-e]pyrimidin-6(7H)-one

Database IDs

• MDL Number: MFCD15203736
• PubChem SID: 162026820
• PubChem CID: 45588702

CALCULATED PROPERTIES

• Acid pKa: 10.065392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5529823
• LogD (pH = 7.4): 0.5521237
• Log P: 0.55299366
• Molar Refractivity: 78.4005 cm^3
• Polarizability: 24.7745 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false