5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid

C16H17F2O7PS — CID 169067551

IUPAC5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)COP(=O)(O)C(F)(F)c1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C16H17F2O7PS/c1-15(2,3)25-13(19)8-24-26(22,23)16(17,18)10-4-5-11-9(6-10)7-12(27-11)14(20)21/h4-7H,8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyUHGPWTJZGKORDY-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.19
Rot. Bonds6

About 5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid

5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 169067551) has the molecular formula C16H17F2O7PS and a molecular weight of 422.34 g/mol. Its IUPAC name is 5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID169067551
Molecular FormulaC16H17F2O7PS
Molecular Weight422.34 g/mol
Exact Mass422.04
IUPAC Name5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)COP(=O)(O)C(F)(F)c1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C16H17F2O7PS/c1-15(2,3)25-13(19)8-24-26(22,23)16(17,18)10-4-5-11-9(6-10)7-12(27-11)14(20)21/h4-7H,8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyUHGPWTJZGKORDY-UHFFFAOYSA-N
XLogP4.19
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.19
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-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid
CID 169218997
[[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium
CID 169170938
5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981344
5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid
CID 168982531
5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 169171044
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617172
N-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 90142340
5-[difluoro-[2-(3-methylbutanoylsulfanyl)ethoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 169218934
5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid
CID 90141187
5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617368
5-(bromomethyl)-1-benzothiophene-2-carboxylic acid
CID 19994692
[[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170209523

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid (CID 169067551) is 5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid is CC(C)(C)OC(=O)COP(=O)(O)C(F)(F)c1ccc2sc(C(=O)O)cc2c1.
What is the InChIKey of 5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is UHGPWTJZGKORDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2O7PS/c1-15(2,3)25-13(19)8-24-26(22,23)16(17,18)10-4-5-11-9(6-10)7-12(27-11)14(20)21/h4-7H,8H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 422.34 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 169067551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).