3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid

C14H13BrClF2O5PS — CID 168955410

IUPAC3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2c(Cl)cc(C(=O)O)cc2c1Br
InChIInChI=1S/C14H13BrClF2O5PS/c1-3-22-24(21,23-4-2)14(17,18)12-10(15)8-5-7(13(19)20)6-9(16)11(8)25-12/h5-6H,3-4H2,1-2H3,(H,19,20)
InChIKeyVULLVFIFENPKTO-UHFFFAOYSA-N
MW477.65 g/mol
LogP6.33
Rot. Bonds7

About 3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid

3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid (PubChem CID 168955410) has the molecular formula C14H13BrClF2O5PS and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid
PubChem CID168955410
Molecular FormulaC14H13BrClF2O5PS
Molecular Weight477.65 g/mol
Exact Mass475.91
IUPAC Name3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2c(Cl)cc(C(=O)O)cc2c1Br
InChIInChI=1S/C14H13BrClF2O5PS/c1-3-22-24(21,23-4-2)14(17,18)12-10(15)8-5-7(13(19)20)6-9(16)11(8)25-12/h5-6H,3-4H2,1-2H3,(H,19,20)
InChIKeyVULLVFIFENPKTO-UHFFFAOYSA-N
XLogP6.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid
CID 168955260
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954805
N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide
CID 168954956
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
CID 176640223
tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate
CID 168955324
N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 168955377
3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane
CID 168955215
tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate
CID 168955098
azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride
CID 174052576
[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683222
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
4-bromo-3-chloro-5-(trifluoromethyl)benzoic acid
CID 171001263

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid (CID 168955410) is 3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid is CCOP(=O)(OCC)C(F)(F)c1sc2c(Cl)cc(C(=O)O)cc2c1Br.
What is the InChIKey of 3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid?
The InChIKey is VULLVFIFENPKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClF2O5PS/c1-3-22-24(21,23-4-2)14(17,18)12-10(15)8-5-7(13(19)20)6-9(16)11(8)25-12/h5-6H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid?
3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid has a molecular weight of 477.65 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 168955410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).