[[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid

C17H21BrF2NO5PS — CID 168954938

IUPAC[[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid
SMILESCCCC(CO)Oc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(O)OCC)sc12
InChIInChI=1S/C17H21BrF2NO5PS/c1-3-5-10(8-22)26-12-7-9(16(21)23)6-11-13(18)15(28-14(11)12)17(19,20)27(24)25-4-2/h6-7,10,22,24H,3-5,8H2,1-2H3,(H2,21,23)
InChIKeyOBJASBMBDOQASM-UHFFFAOYSA-N
MW500.30 g/mol
LogP4.69
Rot. Bonds10

About [[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid

[[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid (PubChem CID 168954938) has the molecular formula C17H21BrF2NO5PS and a molecular weight of 500.30 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid
PubChem CID168954938
Molecular FormulaC17H21BrF2NO5PS
Molecular Weight500.30 g/mol
Exact Mass499.00
IUPAC Name[[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid
SMILESCCCC(CO)Oc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(O)OCC)sc12
InChIInChI=1S/C17H21BrF2NO5PS/c1-3-5-10(8-22)26-12-7-9(16(21)23)6-11-13(18)15(28-14(11)12)17(19,20)27(24)25-4-2/h6-7,10,22,24H,3-5,8H2,1-2H3,(H2,21,23)
InChIKeyOBJASBMBDOQASM-UHFFFAOYSA-N
XLogP4.69
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.30
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane
CID 168955215
[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954976
[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955176
2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide
CID 168954859
[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683222
3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol
CID 168954840
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
CID 176640223
azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride
CID 174052576
[[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane
CID 168954918
[[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954963
3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954953
[[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine
CID 168955366

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid (CID 168954938) is [[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid is CCCC(CO)Oc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(O)OCC)sc12.
What is the InChIKey of [[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid?
The InChIKey is OBJASBMBDOQASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF2NO5PS/c1-3-5-10(8-22)26-12-7-9(16(21)23)6-11-13(18)15(28-14(11)12)17(19,20)27(24)25-4-2/h6-7,10,22,24H,3-5,8H2,1-2H3,(H2,21,23).
What are the key properties of [[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid?
[[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid has a molecular weight of 500.30 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid is sourced from PubChem (CID 168954938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).