4-cyclopentyl-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 234741
• Molecular Formular: C16H20N2OS2
• Molecular Mass: 320.4728
• Monoisotopic Mass: 320.10170527
• SMILES: c12c(nc(n(c1=O)C1CCCC1)S)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)C1CCCC1
• InChI: InChI=1S/C16H20N2OS2/c1-9-6-7-11-12(8-9)21-14-13(11)15(19)18(16(20)17-14)10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H,17,20)
• InChIKey: FRXFGMWTNXDVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-11-methyl-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-11-methyl-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-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06342816
• PubChem SID: 164290651
• PubChem CID: 3864273

CALCULATED PROPERTIES

• Acid pKa: 6.5058446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1201673
• LogD (pH = 7.4): 4.4056096
• Log P: 5.1568804
• Molar Refractivity: 90.2027 cm^3
• Polarizability: 33.554325 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.704

Product Information

• Purity: 95%