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

• ChemBase ID: 232344
• Molecular Formular: C16H22N2OS2
• Molecular Mass: 322.48868
• Monoisotopic Mass: 322.11735533
• SMILES: c12c(nc(n(c1=O)CCC(C)C)S)sc1c2CCC(C1)C
• Canonical SMILES: CC(CCn1c(S)nc2c(c1=O)c1CCC(Cc1s2)C)C
• InChI: InChI=1S/C16H22N2OS2/c1-9(2)6-7-18-15(19)13-11-5-4-10(3)8-12(11)21-14(13)17-16(18)20/h9-10H,4-8H2,1-3H3,(H,17,20)
• InChIKey: NAYUFDKNQOJCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-4-(3-methylbutyl)-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-(3-methylbutyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 2-Mercapto-7-methyl-3-(3-methyl-butyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD04611997
• PubChem SID: 164288254
• PubChem CID: 3338090

CALCULATED PROPERTIES

• Acid pKa: 6.555128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3801346
• LogD (pH = 7.4): 4.688065
• Log P: 5.413097
• Molar Refractivity: 92.2117 cm^3
• Polarizability: 34.276283 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.218

Product Information

• Purity: 95%