11-(furan-2-ylmethyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 234746
• Molecular Formular: C14H12N2O2S2
• Molecular Mass: 304.38728
• Monoisotopic Mass: 304.03401963
• SMILES: n1(c(=O)c2c(nc1S)sc1c2CCC1)Cc1occc1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3
• InChI: InChI=1S/C14H12N2O2S2/c17-13-11-9-4-1-5-10(9)20-12(11)15-14(19)16(13)7-8-3-2-6-18-8/h2-3,6H,1,4-5,7H2,(H,15,19)
• InChIKey: QCZYEDSQWTTXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(furan-2-ylmethyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-(furan-2-ylmethyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 3-(2-furylmethyl)-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD06342815
• PubChem SID: 164290656
• PubChem CID: 2081076

CALCULATED PROPERTIES

• Acid pKa: 6.1946635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7821226
• LogD (pH = 7.4): 2.9572709
• Log P: 3.8553107
• Molar Refractivity: 81.6434 cm^3
• Polarizability: 29.73906 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.098

Product Information

• Purity: 95%