diethyl [({[5-tert-butyl-2-(furan-2-amido)phenyl]carbamoyl}methyl)sulfanyl](sulfanylidene)phosphonite

• ChemBase ID: 84343
• Molecular Formular: C21H29N2O5PS2
• Molecular Mass: 484.569121
• Monoisotopic Mass: 484.12555067
• SMILES: P(=S)(SCC(=O)Nc1c(ccc(c1)C(C)(C)C)NC(=O)c1ccco1)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SCC(=O)Nc1cc(ccc1NC(=O)c1ccco1)C(C)(C)C)OCC
• InChI: InChI=1S/C21H29N2O5PS2/c1-6-27-29(30,28-7-2)31-14-19(24)22-17-13-15(21(3,4)5)10-11-16(17)23-20(25)18-9-8-12-26-18/h8-13H,6-7,14H2,1-5H3,(H,22,24)(H,23,25)
• InChIKey: WHMBXKJVKYYCAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [({[5-tert-butyl-2-(furan-2-amido)phenyl]carbamoyl}methyl)sulfanyl](sulfanylidene)phosphonite
• IUPAC Traditional name: diethyl ({[5-tert-butyl-2-(furan-2-amido)phenyl]carbamoyl}methyl)sulfanyl(sulfanylidene)phosphonite
• Synonyms: N2-[4-(tert-butyl)-2-({2-[(diethoxyphosphorothioyl)sulphanyl]acetyl}amino)phenyl]-2-furamide

Database IDs

• MDL Number: MFCD00662314
• PubChem SID: 162071459
• PubChem CID: 2781925

CALCULATED PROPERTIES

• Acid pKa: 9.728286
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.770008
• LogD (pH = 7.4): 4.7680993
• Log P: 4.7700324
• Molar Refractivity: 132.9824 cm^3
• Polarizability: 50.540237 Å^3
• Polar Surface Area: 89.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true