12-chloro-10-(thiophen-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase ID: 241412
• Molecular Formular: C13H9ClN2S2
• Molecular Mass: 292.80696
• Monoisotopic Mass: 291.98956798
• SMILES: c12c(c(nc(n1)c1sccc1)Cl)c1c(s2)CCC1
• Canonical SMILES: Clc1nc(nc2c1c1CCCc1s2)c1cccs1
• InChI: InChI=1S/C13H9ClN2S2/c14-11-10-7-3-1-4-8(7)18-13(10)16-12(15-11)9-5-2-6-17-9/h2,5-6H,1,3-4H2
• InChIKey: KDXUPKMEPKGVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-10-(thiophen-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC Traditional name: 12-chloro-10-(thiophen-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• Synonyms: 4-chloro-2-thien-2-yl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06655234
• PubChem SID: 164297322
• PubChem CID: 2526639

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.2314973
• LogD (pH = 7.4): 5.2314973
• Log P: 5.2314973
• Molar Refractivity: 87.0014 cm^3
• Polarizability: 29.594662 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.622

Product Information

• Purity: 95%