[bis(thiophen-2-yl)methylidene]amino 2-chloropyridine-3-carboxylate

• ChemBase ID: 79621
• Molecular Formular: C15H9ClN2O2S2
• Molecular Mass: 348.82716
• Monoisotopic Mass: 347.97939722
• SMILES: N(=C(\c1cccs1)/c1cccs1)/OC(=O)c1cccnc1Cl
• Canonical SMILES: O=C(c1cccnc1Cl)O/N=C(/c1cccs1)\c1cccs1
• InChI: InChI=1S/C15H9ClN2O2S2/c16-14-10(4-1-7-17-14)15(19)20-18-13(11-5-2-8-21-11)12-6-3-9-22-12/h1-9H
• InChIKey: VBVWASYVOFVBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [bis(thiophen-2-yl)methylidene]amino 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: [bis(thiophen-2-yl)methylidene]amino 2-chloropyridine-3-carboxylate
• Synonyms: 2-chloro-3-[({[di(2-thienyl)methylene]amino}oxy)carbonyl]pyridine

Database IDs

• MDL Number: MFCD00102131
• PubChem SID: 162044384
• PubChem CID: 2775252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0714574
• LogD (pH = 7.4): 5.0714583
• Log P: 5.0714583
• Molar Refractivity: 87.7662 cm^3
• Polarizability: 33.103718 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false