3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol

C16H24BrFNO4PS — CID 168954840

IUPAC3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol
SMILESCC.CCO.CCOPC(F)c1sc2c(O)cc(C(N)=O)cc2c1Br
InChIInChI=1S/C12H12BrFNO3PS.C2H6O.C2H6/c1-2-18-19-11(14)10-8(13)6-3-5(12(15)17)4-7(16)9(6)20-10;1-2-3;1-2/h3-4,11,16,19H,2H2,1H3,(H2,15,17);3H,2H2,1H3;1-2H3
InChIKeyPBGXVEIJBJZIQD-UHFFFAOYSA-N
MW456.31 g/mol
LogP5.09
Rot. Bonds5

About 3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol

3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol (PubChem CID 168954840) has the molecular formula C16H24BrFNO4PS and a molecular weight of 456.31 g/mol. Its IUPAC name is 3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol.

Molecular Properties

Compound Name3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol
PubChem CID168954840
Molecular FormulaC16H24BrFNO4PS
Molecular Weight456.31 g/mol
Exact Mass455.03
IUPAC Name3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol
SMILESCC.CCO.CCOPC(F)c1sc2c(O)cc(C(N)=O)cc2c1Br
InChIInChI=1S/C12H12BrFNO3PS.C2H6O.C2H6/c1-2-18-19-11(14)10-8(13)6-3-5(12(15)17)4-7(16)9(6)20-10;1-2-3;1-2/h3-4,11,16,19H,2H2,1H3,(H2,15,17);3H,2H2,1H3;1-2H3
InChIKeyPBGXVEIJBJZIQD-UHFFFAOYSA-N
XLogP5.09
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.31
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid
CID 168954938
[[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium
CID 168954831
ethyl 4-bromo-3-fluoro-5-hydroxybenzoate
CID 131124712
ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683222
[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954976
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 4-hydroxy-5-methylthiophene-2-carboxylate
CID 588232
4-ethoxy-3,5-diiodobenzamide
CID 24834347
ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride
CID 171257644
[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955176

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol?
The IUPAC name of 3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol (CID 168954840) is 3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol.
What is the SMILES notation for 3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol?
The canonical SMILES for 3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol is CC.CCO.CCOPC(F)c1sc2c(O)cc(C(N)=O)cc2c1Br.
What is the InChIKey of 3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol?
The InChIKey is PBGXVEIJBJZIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFNO3PS.C2H6O.C2H6/c1-2-18-19-11(14)10-8(13)6-3-5(12(15)17)4-7(16)9(6)20-10;1-2-3;1-2/h3-4,11,16,19H,2H2,1H3,(H2,15,17);3H,2H2,1H3;1-2H3.
What are the key properties of 3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol?
3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol has a molecular weight of 456.31 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol is sourced from PubChem (CID 168954840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).