3-cyano-4-(methylsulfanyl)-6-(thiophen-2-yl)pyridin-2-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 86479
• Molecular Formular: C15H17N2O3PS3
• Molecular Mass: 400.475841
• Monoisotopic Mass: 400.01389204
• SMILES: P(=S)(Oc1nc(cc(c1C#N)SC)c1cccs1)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nc(cc(c1C#N)SC)c1cccs1)OCC
• InChI: InChI=1S/C15H17N2O3PS3/c1-4-18-21(22,19-5-2)20-15-11(10-16)14(23-3)9-12(17-15)13-7-6-8-24-13/h6-9H,4-5H2,1-3H3
• InChIKey: FQRGAFDXSHZVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4-(methylsulfanyl)-6-(thiophen-2-yl)pyridin-2-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 3-cyano-4-(methylsulfanyl)-6-(thiophen-2-yl)pyridin-2-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: 2-[(diethoxyphosphorothioyl)oxy]-4-(methylthio)-6-(2-thienyl)nicotinonitrile

Database IDs

• MDL Number: MFCD00177459
• PubChem SID: 162073595
• PubChem CID: 2799021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0465446
• LogD (pH = 7.4): 5.0465446
• Log P: 5.0465446
• Molar Refractivity: 103.6557 cm^3
• Polarizability: 41.890125 Å^3
• Polar Surface Area: 64.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false