N-[(diphenylphosphoroso)(thiophen-2-yl)methyl]-4-methoxyaniline

• ChemBase ID: 80817
• Molecular Formular: C24H22NO2PS
• Molecular Mass: 419.475741
• Monoisotopic Mass: 419.11088658
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cccs1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(P(=O)(c1ccccc1)c1ccccc1)c1cccs1
• InChI: InChI=1S/C24H22NO2PS/c1-27-20-16-14-19(15-17-20)25-24(23-13-8-18-29-23)28(26,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-18,24-25H,1H3
• InChIKey: HVEOGMOEKBDHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(diphenylphosphoroso)(thiophen-2-yl)methyl]-4-methoxyaniline
• IUPAC Traditional name: N-[(diphenylphosphoroso)(thiophen-2-yl)methyl]-4-methoxyaniline
• Synonyms: N1-[(diphenylphosphoryl)(2-thienyl)methyl]-4-methoxyaniline

Database IDs

• MDL Number: MFCD00829847
• PubChem SID: 162067936
• PubChem CID: 2776628

CALCULATED PROPERTIES

• Acid pKa: 15.544548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.218302
• LogD (pH = 7.4): 6.2184973
• Log P: 6.2185
• Molar Refractivity: 120.3677 cm^3
• Polarizability: 46.677486 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false