8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 6379
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: O=c1c2c3CCCCc3sc2nc[nH]1
• Canonical SMILES: O=c1[nH]cnc2c1c1CCCCc1s2
• InChI: InChI=1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)
• InChIKey: NMMOEJUJKIXUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE

Database IDs

• PubChem SID: 162103471
• PubChem CID: 98614

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.842671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2554939
• LogD (pH = 7.4): 2.2545185
• Log P: 2.2558734
• Molar Refractivity: 56.5854 cm^3
• Polarizability: 20.181314 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.6
• LOG S: -3.56
• Solubility (Water): 5.70e-02 g/l

DETAILS

DrugBank - DB08777

Drug information: experimental