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

• ChemBase ID: 232199
• Molecular Formular: C18H26N2OS2
• Molecular Mass: 350.54184
• Monoisotopic Mass: 350.14865546
• SMILES: c12c(nc(n(c1=O)CCC)S)sc1c2CCC(C1)C(CC)(C)C
• Canonical SMILES: CCCn1c(S)nc2c(c1=O)c1CCC(Cc1s2)C(CC)(C)C
• InChI: InChI=1S/C18H26N2OS2/c1-5-9-20-16(21)14-12-8-7-11(18(3,4)6-2)10-13(12)23-15(14)19-17(20)22/h11H,5-10H2,1-4H3,(H,19,22)
• InChIKey: SJBVCJOSIQIGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-methylbutan-2-yl)-4-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: 11-(2-methylbutan-2-yl)-4-propyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-(1,1-Dimethyl-propyl)-2-mercapto-3-propyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD04621480
• PubChem SID: 164288109
• PubChem CID: 3807995

CALCULATED PROPERTIES

• Acid pKa: 6.54481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.1235294
• LogD (pH = 7.4): 5.4267497
• Log P: 6.1577125
• Molar Refractivity: 101.2878 cm^3
• Polarizability: 37.953354 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.146

Product Information

• Purity: 95%