[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate

C18H17FNO5PS — CID 11418384

IUPAC[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate
SMILESO=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1)c1cc2ccccc2s1
InChIInChI=1S/C18H17FNO5PS/c19-14-6-3-4-12(8-14)9-15(11-25-26(22,23)24)20-18(21)17-10-13-5-1-2-7-16(13)27-17/h1-8,10,15H,9,11H2,(H,20,21)(H2,22,23,24)/t15-/m1/s1
InChIKeyDLTOZAQIUILLDJ-OAHLLOKOSA-N
MW409.38 g/mol
LogP3.49
Rot. Bonds7

About [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate

[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate (PubChem CID 11418384) has the molecular formula C18H17FNO5PS and a molecular weight of 409.38 g/mol. Its IUPAC name is [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate
PubChem CID11418384
Molecular FormulaC18H17FNO5PS
Molecular Weight409.38 g/mol
Exact Mass409.05
IUPAC Name[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate
SMILESO=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1)c1cc2ccccc2s1
InChIInChI=1S/C18H17FNO5PS/c19-14-6-3-4-12(8-14)9-15(11-25-26(22,23)24)20-18(21)17-10-13-5-1-2-7-16(13)27-17/h1-8,10,15H,9,11H2,(H,20,21)(H2,22,23,24)/t15-/m1/s1
InChIKeyDLTOZAQIUILLDJ-OAHLLOKOSA-N
XLogP3.49
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate (CID 11418384) is [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate is O=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1)c1cc2ccccc2s1.
What is the InChIKey of [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate?
The InChIKey is DLTOZAQIUILLDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17FNO5PS/c19-14-6-3-4-12(8-14)9-15(11-25-26(22,23)24)20-18(21)17-10-13-5-1-2-7-16(13)27-17/h1-8,10,15H,9,11H2,(H,20,21)(H2,22,23,24)/t15-/m1/s1.
What are the key properties of [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate?
[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate has a molecular weight of 409.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-fluorophenyl)propyl] dihydrogen phosphate is sourced from PubChem (CID 11418384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).