5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid

C26H22F2NO6PS — CID 168981344

IUPAC5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESC[C@H](NP(=O)(Oc1ccccc1)C(F)(F)c1ccc2sc(C(=O)O)cc2c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H22F2NO6PS/c1-17(25(32)34-16-18-8-4-2-5-9-18)29-36(33,35-21-10-6-3-7-11-21)26(27,28)20-12-13-22-19(14-20)15-23(37-22)24(30)31/h2-15,17H,16H2,1H3,(H,29,33)(H,30,31)/t17-,36?/m0/s1
InChIKeyUQAWTWYGNUBSEW-ZSDANQQFSA-N
MW545.50 g/mol
LogP6.64
Rot. Bonds10

About 5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid

5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 168981344) has the molecular formula C26H22F2NO6PS and a molecular weight of 545.50 g/mol. Its IUPAC name is 5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID168981344
Molecular FormulaC26H22F2NO6PS
Molecular Weight545.50 g/mol
Exact Mass545.09
IUPAC Name5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESC[C@H](NP(=O)(Oc1ccccc1)C(F)(F)c1ccc2sc(C(=O)O)cc2c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H22F2NO6PS/c1-17(25(32)34-16-18-8-4-2-5-9-18)29-36(33,35-21-10-6-3-7-11-21)26(27,28)20-12-13-22-19(14-20)15-23(37-22)24(30)31/h2-15,17H,16H2,1H3,(H,29,33)(H,30,31)/t17-,36?/m0/s1
InChIKeyUQAWTWYGNUBSEW-ZSDANQQFSA-N
XLogP6.64
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 169218934
5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium
CID 178108368
benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 178108735
5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
CID 169219227
propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate
CID 168980589
5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 178108801
5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate
CID 169219218
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
benzyl (2S)-2-[[[4-chloro-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 146655073

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid (CID 168981344) is 5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid is C[C@H](NP(=O)(Oc1ccccc1)C(F)(F)c1ccc2sc(C(=O)O)cc2c1)C(=O)OCc1ccccc1.
What is the InChIKey of 5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is UQAWTWYGNUBSEW-ZSDANQQFSA-N. The full InChI is InChI=1S/C26H22F2NO6PS/c1-17(25(32)34-16-18-8-4-2-5-9-18)29-36(33,35-21-10-6-3-7-11-21)26(27,28)20-12-13-22-19(14-20)15-23(37-22)24(30)31/h2-15,17H,16H2,1H3,(H,29,33)(H,30,31)/t17-,36?/m0/s1.
What are the key properties of 5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 545.50 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168981344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).