propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate

C23H25FNO5PS — CID 168980589

IUPACpropyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)C(C)NP(=O)(Oc1ccccc1)C(C)(F)c1ccc2sc(C=O)cc2c1
InChIInChI=1S/C23H25FNO5PS/c1-4-12-29-22(27)16(2)25-31(28,30-19-8-6-5-7-9-19)23(3,24)18-10-11-21-17(13-18)14-20(15-26)32-21/h5-11,13-16H,4,12H2,1-3H3,(H,25,28)
InChIKeyBYUXOHJCQSPNJN-UHFFFAOYSA-N
MW477.49 g/mol
LogP6.06
Rot. Bonds10

About propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate

propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 168980589) has the molecular formula C23H25FNO5PS and a molecular weight of 477.49 g/mol. Its IUPAC name is propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID168980589
Molecular FormulaC23H25FNO5PS
Molecular Weight477.49 g/mol
Exact Mass477.12
IUPAC Namepropyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)C(C)NP(=O)(Oc1ccccc1)C(C)(F)c1ccc2sc(C=O)cc2c1
InChIInChI=1S/C23H25FNO5PS/c1-4-12-29-22(27)16(2)25-31(28,30-19-8-6-5-7-9-19)23(3,24)18-10-11-21-17(13-18)14-20(15-26)32-21/h5-11,13-16H,4,12H2,1-3H3,(H,25,28)
InChIKeyBYUXOHJCQSPNJN-UHFFFAOYSA-N
XLogP6.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 178108534
5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981344
propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate
CID 168980795
5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate
CID 176768681
(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 176805420
prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 168981709
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 178108631
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate (CID 168980589) is propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)C(C)NP(=O)(Oc1ccccc1)C(C)(F)c1ccc2sc(C=O)cc2c1.
What is the InChIKey of propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is BYUXOHJCQSPNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FNO5PS/c1-4-12-29-22(27)16(2)25-31(28,30-19-8-6-5-7-9-19)23(3,24)18-10-11-21-17(13-18)14-20(15-26)32-21/h5-11,13-16H,4,12H2,1-3H3,(H,25,28).
What are the key properties of propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate?
propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 477.49 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 168980589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).