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

• ChemBase ID: 232982
• Molecular Formular: C15H20N2OS2
• Molecular Mass: 308.4621
• Monoisotopic Mass: 308.10170527
• SMILES: c12c(nc(n(c1=O)CC(C)C)S)sc1c2CCC(C1)C
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)c1CCC(Cc1s2)C)C
• InChI: InChI=1S/C15H20N2OS2/c1-8(2)7-17-14(18)12-10-5-4-9(3)6-11(10)20-13(12)16-15(17)19/h8-9H,4-7H2,1-3H3,(H,16,19)
• InChIKey: KOBVSEIZNRYRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-4-(2-methylpropyl)-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: 11-methyl-4-(2-methylpropyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-isobutyl-2-mercapto-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03967568
• PubChem SID: 164288892
• PubChem CID: 3859726

CALCULATED PROPERTIES

• Acid pKa: 6.525868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0113354
• LogD (pH = 7.4): 4.305784
• Log P: 5.0464816
• Molar Refractivity: 87.5337 cm^3
• Polarizability: 32.439 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.689

Product Information

• Purity: 95%