10-thia-3,4,5,6,8-pentaazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2,4,7,11(16)-pentaene

• ChemBase ID: 58250
• Molecular Formular: C10H9N5S
• Molecular Mass: 231.27696
• Monoisotopic Mass: 231.05786631
• SMILES: c12c(ncn3c1nnn3)sc1c2CCCC1
• Canonical SMILES: C1CCc2c(C1)c1c(s2)ncn2c1nnn2
• InChI: InChI=1S/C10H9N5S/c1-2-4-7-6(3-1)8-9-12-13-14-15(9)5-11-10(8)16-7/h5H,1-4H2
• InChIKey: YLSZEAJBPAOIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-thia-3,4,5,6,8-pentaazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2,4,7,11(16)-pentaene
• IUPAC Traditional name: 10-thia-3,4,5,6,8-pentaazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2,4,7,11(16)-pentaene
• Synonyms: 8,9,10,11-Tetrahydro[1]benzothieno[3,2-e]-tetrazolo[1,5-c]pyrimidine

Database IDs

• MDL Number: MFCD00454418
• PubChem SID: 162063013
• PubChem CID: 696849

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4327588
• LogD (pH = 7.4): 2.432759
• Log P: 2.432759
• Molar Refractivity: 73.0598 cm^3
• Polarizability: 22.690168 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false