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

• ChemBase ID: 230466
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c12c(ncn(c1=O)N)sc1c2CCCC1
• Canonical SMILES: Nn1cnc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C10H11N3OS/c11-13-5-12-9-8(10(13)14)6-3-1-2-4-7(6)15-9/h5H,1-4,11H2
• InChIKey: DIGQVXKFHNTSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-amino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-Amino-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00706514
• PubChem SID: 164286376
• PubChem CID: 676754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9586996
• LogD (pH = 7.4): 1.9593889
• Log P: 1.9593977
• Molar Refractivity: 61.0695 cm^3
• Polarizability: 21.615835 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.648

Product Information

• Purity: 95%