({[(2,5-dichloro-1-benzothiophen-3-yl)methyl]sulfanyl}(ethoxy)phosphoryl)(propan-2-yl)amine

• ChemBase ID: 83208
• Molecular Formular: C14H18Cl2NO2PS2
• Molecular Mass: 398.307981
• Monoisotopic Mass: 396.98936281
• SMILES: s1c(c(c2cc(ccc12)Cl)CSP(=O)(NC(C)C)OCC)Cl
• Canonical SMILES: CCOP(=O)(NC(C)C)SCc1c(Cl)sc2c1cc(Cl)cc2
• InChI: InChI=1S/C14H18Cl2NO2PS2/c1-4-19-20(18,17-9(2)3)21-8-12-11-7-10(15)5-6-13(11)22-14(12)16/h5-7,9H,4,8H2,1-3H3,(H,17,18)
• InChIKey: STTFRLIYVIPQTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(2,5-dichloro-1-benzothiophen-3-yl)methyl]sulfanyl}(ethoxy)phosphoryl)(propan-2-yl)amine
• IUPAC Traditional name: {[(2,5-dichloro-1-benzothiophen-3-yl)methyl]sulfanyl(ethoxy)phosphoryl}(isopropyl)amine
• Synonyms: [(2,5-Dichlorobenzo[b]thiophen-3-ylmethyl)thio]isopropylamidoethylphosphate

Database IDs

• MDL Number: MFCD01566596
• PubChem SID: 162070327
• PubChem CID: 612078

CALCULATED PROPERTIES

• Acid pKa: 13.327711
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.984336
• LogD (pH = 7.4): 4.9843354
• Log P: 4.984336
• Molar Refractivity: 97.1857 cm^3
• Polarizability: 39.60113 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true