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

• ChemBase ID: 233756
• Molecular Formular: C15H21N3OS2
• Molecular Mass: 323.47674
• Monoisotopic Mass: 323.11260431
• SMILES: c12c(nc(n(c1=O)CCCN(C)C)S)sc1c2CCCC1
• Canonical SMILES: CN(CCCn1c(S)nc2c(c1=O)c1CCCCc1s2)C
• InChI: InChI=1S/C15H21N3OS2/c1-17(2)8-5-9-18-14(19)12-10-6-3-4-7-11(10)21-13(12)16-15(18)20/h3-9H2,1-2H3,(H,16,20)
• InChIKey: SHXWJBXOVNUXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04617888
• PubChem SID: 164289666
• PubChem CID: 3758954

CALCULATED PROPERTIES

• Acid pKa: 6.537107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0793955
• LogD (pH = 7.4): 3.0912707
• Log P: 3.1197333
• Molar Refractivity: 92.1254 cm^3
• Polarizability: 33.968075 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.28

Product Information

• Purity: 95%