5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid

C24H24F2NO6PS — CID 178108801

IUPAC5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(NP(=O)(Cc1ccc2sc(C(=O)O)cc2c1)Oc1ccccc1)C(=O)OCC1CC(F)(F)C1
InChIInChI=1S/C24H24F2NO6PS/c1-15(23(30)32-13-17-11-24(25,26)12-17)27-34(31,33-19-5-3-2-4-6-19)14-16-7-8-20-18(9-16)10-21(35-20)22(28)29/h2-10,15,17H,11-14H2,1H3,(H,27,31)(H,28,29)
InChIKeyWUWSXJCFKBRITG-UHFFFAOYSA-N
MW523.49 g/mol
LogP5.94
Rot. Bonds10

About 5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid

5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 178108801) has the molecular formula C24H24F2NO6PS and a molecular weight of 523.49 g/mol. Its IUPAC name is 5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID178108801
Molecular FormulaC24H24F2NO6PS
Molecular Weight523.49 g/mol
Exact Mass523.10
IUPAC Name5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(NP(=O)(Cc1ccc2sc(C(=O)O)cc2c1)Oc1ccccc1)C(=O)OCC1CC(F)(F)C1
InChIInChI=1S/C24H24F2NO6PS/c1-15(23(30)32-13-17-11-24(25,26)12-17)27-34(31,33-19-5-3-2-4-6-19)14-16-7-8-20-18(9-16)10-21(35-20)22(28)29/h2-10,15,17H,11-14H2,1H3,(H,27,31)(H,28,29)
InChIKeyWUWSXJCFKBRITG-UHFFFAOYSA-N
XLogP5.94
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.94
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

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-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981344
5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium
CID 178108368
5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 178108735
propan-2-yl 2-[[(7-carbamoylnaphthalen-2-yl)methyl-phenoxyphosphoryl]amino]propanoate
CID 168980703
propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
CID 169219382
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
5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 178108581
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
prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate
CID 170039224

Frequently Asked Questions

What is the IUPAC name of 5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid (CID 178108801) is 5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid is CC(NP(=O)(Cc1ccc2sc(C(=O)O)cc2c1)Oc1ccccc1)C(=O)OCC1CC(F)(F)C1.
What is the InChIKey of 5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is WUWSXJCFKBRITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2NO6PS/c1-15(23(30)32-13-17-11-24(25,26)12-17)27-34(31,33-19-5-3-2-4-6-19)14-16-7-8-20-18(9-16)10-21(35-20)22(28)29/h2-10,15,17H,11-14H2,1H3,(H,27,31)(H,28,29).
What are the key properties of 5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 523.49 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 178108801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).