3-chloro-5-(thiophen-3-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 265752
• Molecular Formular: C14H11ClN2S2
• Molecular Mass: 306.83354
• Monoisotopic Mass: 306.00521804
• SMILES: c12c(c(nc(n1)c1cscc1)Cl)c1c(s2)CCCC1
• Canonical SMILES: Clc1nc(nc2c1c1CCCCc1s2)c1cscc1
• InChI: InChI=1S/C14H11ClN2S2/c15-12-11-9-3-1-2-4-10(9)19-14(11)17-13(16-12)8-5-6-18-7-8/h5-7H,1-4H2
• InChIKey: NTQDLGSYJCGYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(thiophen-3-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-5-(thiophen-3-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 3-chloro-5-(thiophen-3-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene

Database IDs

• MDL Number: MFCD12589396
• PubChem SID: 164321662
• PubChem CID: 43627765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7496057
• LogD (pH = 7.4): 5.7496066
• Log P: 5.7496066
• Molar Refractivity: 91.8183 cm^3
• Polarizability: 31.4234 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 4.971

Product Information

• Purity: 95%