propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate

C18H21F3NO5PS — CID 178108534

IUPACpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
SMILESCCCOC(=O)C(C)NP(=O)(Cc1ccc2sc(C=O)cc2c1)OCC(F)(F)F
InChIInChI=1S/C18H21F3NO5PS/c1-3-6-26-17(24)12(2)22-28(25,27-11-18(19,20)21)10-13-4-5-16-14(7-13)8-15(9-23)29-16/h4-5,7-9,12H,3,6,10-11H2,1-2H3,(H,22,25)
InChIKeyKWVKYJONKVFBCG-UHFFFAOYSA-N
MW451.40 g/mol
LogP4.92
Rot. Bonds10

About propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate

propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate (PubChem CID 178108534) has the molecular formula C18H21F3NO5PS and a molecular weight of 451.40 g/mol. Its IUPAC name is propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
PubChem CID178108534
Molecular FormulaC18H21F3NO5PS
Molecular Weight451.40 g/mol
Exact Mass451.08
IUPAC Namepropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
SMILESCCCOC(=O)C(C)NP(=O)(Cc1ccc2sc(C=O)cc2c1)OCC(F)(F)F
InChIInChI=1S/C18H21F3NO5PS/c1-3-6-26-17(24)12(2)22-28(25,27-11-18(19,20)21)10-13-4-5-16-14(7-13)8-15(9-23)29-16/h4-5,7-9,12H,3,6,10-11H2,1-2H3,(H,22,25)
InChIKeyKWVKYJONKVFBCG-UHFFFAOYSA-N
XLogP4.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.92
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'}

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Related Compounds

propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate
CID 168980589
propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate
CID 168980795
propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 178108631
propyl (2S)-2-[[[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-ethoxyphosphoryl]amino]propanoate
CID 176805880
prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate
CID 170039228
5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 178108801
prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 170038415
5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
propyl (2S)-2-[[[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylpyrrolidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
CID 168980609
propyl (2S)-2-[[[2-[[(3S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
CID 168980567
propyl (2S)-2-[[[2-[[(3S,6S,9aS)-3-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrimidin-5-yl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
CID 176805954
propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate
CID 176768681

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?
The IUPAC name of propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate (CID 178108534) is propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate is CCCOC(=O)C(C)NP(=O)(Cc1ccc2sc(C=O)cc2c1)OCC(F)(F)F.
What is the InChIKey of propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?
The InChIKey is KWVKYJONKVFBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3NO5PS/c1-3-6-26-17(24)12(2)22-28(25,27-11-18(19,20)21)10-13-4-5-16-14(7-13)8-15(9-23)29-16/h4-5,7-9,12H,3,6,10-11H2,1-2H3,(H,22,25).
What are the key properties of propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?
propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate has a molecular weight of 451.40 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 178108534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).