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

C22H22BrF2O5PS — CID 168955260

IUPAC3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2c(CCc3ccccc3)cc(C(=O)O)cc2c1Br
InChIInChI=1S/C22H22BrF2O5PS/c1-3-29-31(28,30-4-2)22(24,25)20-18(23)17-13-16(21(26)27)12-15(19(17)32-20)11-10-14-8-6-5-7-9-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,26,27)
InChIKeyXNXXRRDVJUMCNC-UHFFFAOYSA-N
MW547.35 g/mol
LogP7.46
Rot. Bonds10

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

3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid (PubChem CID 168955260) has the molecular formula C22H22BrF2O5PS and a molecular weight of 547.35 g/mol. Its IUPAC name is 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid
PubChem CID168955260
Molecular FormulaC22H22BrF2O5PS
Molecular Weight547.35 g/mol
Exact Mass546.01
IUPAC Name3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2c(CCc3ccccc3)cc(C(=O)O)cc2c1Br
InChIInChI=1S/C22H22BrF2O5PS/c1-3-29-31(28,30-4-2)22(24,25)20-18(23)17-13-16(21(26)27)12-15(19(17)32-20)11-10-14-8-6-5-7-9-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,26,27)
InChIKeyXNXXRRDVJUMCNC-UHFFFAOYSA-N
XLogP7.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.35
LogP ≤ 57.46
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-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid
CID 168955410
N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide
CID 168954956
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954805
tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate
CID 168955286
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
CID 176640223
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
tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate
CID 168955324
3-ethyl-5-(2-phenylethyl)benzoic acid
CID 142197554
1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585
N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide
CID 86605689
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one
CID 42646894

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid (CID 168955260) is 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid is CCOP(=O)(OCC)C(F)(F)c1sc2c(CCc3ccccc3)cc(C(=O)O)cc2c1Br.
What is the InChIKey of 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid?
The InChIKey is XNXXRRDVJUMCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF2O5PS/c1-3-29-31(28,30-4-2)22(24,25)20-18(23)17-13-16(21(26)27)12-15(19(17)32-20)11-10-14-8-6-5-7-9-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,26,27).
What are the key properties of 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid?
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid has a molecular weight of 547.35 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 168955260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).