2-{7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 228910
• Molecular Formular: C15H11N3O2S2
• Molecular Mass: 329.39674
• Monoisotopic Mass: 329.02926861
• SMILES: c12c(sc3c2CCC3)ncnc1Sc1c(C(=O)O)cccn1
• Canonical SMILES: OC(=O)c1cccnc1Sc1ncnc2c1c1CCCc1s2
• InChI: InChI=1S/C15H11N3O2S2/c19-15(20)9-4-2-6-16-12(9)22-14-11-8-3-1-5-10(8)21-13(11)17-7-18-14/h2,4,6-7H,1,3,5H2,(H,19,20)
• InChIKey: SUTUUAVFYZIJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-(2,3-Dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-4-ylsulfanyl)-nicotinic acid

Database IDs

• MDL Number: MFCD03653492
• PubChem SID: 164284820
• PubChem CID: 2377756

CALCULATED PROPERTIES

• Acid pKa: 3.6392345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3890467
• LogD (pH = 7.4): 0.92032975
• Log P: 4.250922
• Molar Refractivity: 87.2447 cm^3
• Polarizability: 32.81715 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%