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

• ChemBase ID: 230356
• Molecular Formular: C15H18N2OS2
• Molecular Mass: 306.44622
• Monoisotopic Mass: 306.08605521
• SMILES: c12c(nc(n(c1=O)C1CCCC1)S)sc1c2CCCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3
• InChI: InChI=1S/C15H18N2OS2/c18-14-12-10-7-3-4-8-11(10)20-13(12)16-15(19)17(14)9-5-1-2-6-9/h9H,1-8H2,(H,16,19)
• InChIKey: ANPYKVSFQBSBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01902200
• PubChem SID: 164286266
• PubChem CID: 2376021

CALCULATED PROPERTIES

• Acid pKa: 6.475974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8308296
• LogD (pH = 7.4): 4.103146
• Log P: 4.8698616
• Molar Refractivity: 85.6541 cm^3
• Polarizability: 31.718307 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.185

Product Information

• Purity: 95%