{[5-(thiophen-2-yl)thiophen-2-yl]methylidene}amino 2-chloropyridine-3-carboxylate

• ChemBase ID: 86024
• Molecular Formular: C15H9ClN2O2S2
• Molecular Mass: 348.82716
• Monoisotopic Mass: 347.97939722
• SMILES: s1c(ccc1/C=N/OC(=O)c1cccnc1Cl)c1cccs1
• Canonical SMILES: O=C(c1cccnc1Cl)O/N=C/c1ccc(s1)c1cccs1
• InChI: InChI=1S/C15H9ClN2O2S2/c16-14-11(3-1-7-17-14)15(19)20-18-9-10-5-6-13(22-10)12-4-2-8-21-12/h1-9H
• InChIKey: HRGFNWLKUYGBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(thiophen-2-yl)thiophen-2-yl]methylidene}amino 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: {[5-(thiophen-2-yl)thiophen-2-yl]methylidene}amino 2-chloropyridine-3-carboxylate
• Synonyms: O-(2-Chloronicotinoyl) 5-(thien-2-yl)thiophen-2-aldoxime

Database IDs

• MDL Number: MFCD00099868
• PubChem SID: 162073140
• PubChem CID: 9582903

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8328037
• LogD (pH = 7.4): 4.8328056
• Log P: 4.8328056
• Molar Refractivity: 88.695 cm^3
• Polarizability: 34.424225 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true