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

• ChemBase ID: 233507
• Molecular Formular: C16H14N2O2S2
• Molecular Mass: 330.42456
• Monoisotopic Mass: 330.0496697
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCC1)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C16H14N2O2S2/c1-20-11-7-3-2-6-10(11)18-15(19)13-9-5-4-8-12(9)22-14(13)17-16(18)21/h2-3,6-7H,4-5,8H2,1H3,(H,17,21)
• InChIKey: JUTBGSMIXQJBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02236799
• PubChem SID: 164289417
• PubChem CID: 949090

CALCULATED PROPERTIES

• Acid pKa: 5.8823085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.433416
• LogD (pH = 7.4): 3.5679336
• Log P: 4.570878
• Molar Refractivity: 90.8807 cm^3
• Polarizability: 33.697575 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.551

Product Information

• Purity: 95%