4-(furan-2-ylmethyl)-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: 236696
• Molecular Formular: C16H16N2O2S2
• Molecular Mass: 332.44044
• Monoisotopic Mass: 332.06531976
• SMILES: c12c(nc(n(c1=O)Cc1occc1)S)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)Cc1ccco1
• InChI: InChI=1S/C16H16N2O2S2/c1-9-4-5-11-12(7-9)22-14-13(11)15(19)18(16(21)17-14)8-10-3-2-6-20-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,21)
• InChIKey: BJXCEZMOKJVGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06345782
• PubChem SID: 164292606
• PubChem CID: 3669176

CALCULATED PROPERTIES

• Acid pKa: 6.2750397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5250597
• LogD (pH = 7.4): 3.7228382
• Log P: 4.5868983
• Molar Refractivity: 90.793 cm^3
• Polarizability: 33.401505 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 4.176

Product Information

• Purity: 95%