2-{[10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]sulfanyl}acetic acid

• ChemBase ID: 230842
• Molecular Formular: C17H13ClN2O2S2
• Molecular Mass: 376.88032
• Monoisotopic Mass: 376.01069735
• SMILES: c12c(c(nc(n1)c1ccc(cc1)Cl)SCC(=O)O)c1c(s2)CCC1
• Canonical SMILES: OC(=O)CSc1nc(nc2c1c1CCCc1s2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H13ClN2O2S2/c18-10-6-4-9(5-7-10)15-19-16(23-8-13(21)22)14-11-2-1-3-12(11)24-17(14)20-15/h4-7H,1-3,8H2,(H,21,22)
• InChIKey: BAVKVEHMBFINGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-yl]sulfanyl}acetic acid
• Synonyms: [6-(4-Chloro-phenyl)-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-4-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD03965259
• PubChem SID: 164286752
• PubChem CID: 2385996

CALCULATED PROPERTIES

• Acid pKa: 4.44358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6730375
• LogD (pH = 7.4): 2.8984888
• Log P: 5.7649364
• Molar Refractivity: 108.3548 cm^3
• Polarizability: 38.110172 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.102

Product Information

• Purity: 95%