({[(2-chloro-1-benzothiophen-3-yl)methyl]sulfanyl}(ethoxy)phosphoryl)(propan-2-yl)amine

• ChemBase ID: 83205
• Molecular Formular: C14H19ClNO2PS2
• Molecular Mass: 363.862921
• Monoisotopic Mass: 363.02833516
• SMILES: s1c(c(c2c1cccc2)CSP(=O)(NC(C)C)OCC)Cl
• Canonical SMILES: CCOP(=O)(NC(C)C)SCc1c(Cl)sc2c1cccc2
• InChI: InChI=1S/C14H19ClNO2PS2/c1-4-18-19(17,16-10(2)3)20-9-12-11-7-5-6-8-13(11)21-14(12)15/h5-8,10H,4,9H2,1-3H3,(H,16,17)
• InChIKey: PSFQIWLQWOFLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(2-chloro-1-benzothiophen-3-yl)methyl]sulfanyl}(ethoxy)phosphoryl)(propan-2-yl)amine
• IUPAC Traditional name: {[(2-chloro-1-benzothiophen-3-yl)methyl]sulfanyl(ethoxy)phosphoryl}(isopropyl)amine
• Synonyms: [(2-Chlorobenzo[b]thiophen-3-ylmethyl)thio]isopropylamido ethylphosphate

Database IDs

• MDL Number: MFCD01764089
• PubChem SID: 162070324
• PubChem CID: 2779865

CALCULATED PROPERTIES

• Acid pKa: 14.026552
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3802915
• LogD (pH = 7.4): 4.3802915
• Log P: 4.3802915
• Molar Refractivity: 92.3809 cm^3
• Polarizability: 37.699444 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true