4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol

C15H14BrFNO3PS — CID 138667675

IUPAC4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol
SMILESCOc1cncc(Oc2ccc3c(c2Br)C(O)C(F)(CP)S3)c1
InChIInChI=1S/C15H14BrFNO3PS/c1-20-8-4-9(6-18-5-8)21-10-2-3-11-12(13(10)16)14(19)15(17,7-22)23-11/h2-6,14,19H,7,22H2,1H3
InChIKeyXFTUIJJGXWIUBL-UHFFFAOYSA-N
MW418.22 g/mol
LogP4.32
Rot. Bonds4

About 4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol

4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol (PubChem CID 138667675) has the molecular formula C15H14BrFNO3PS and a molecular weight of 418.22 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol
PubChem CID138667675
Molecular FormulaC15H14BrFNO3PS
Molecular Weight418.22 g/mol
Exact Mass416.96
IUPAC Name4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol
SMILESCOc1cncc(Oc2ccc3c(c2Br)C(O)C(F)(CP)S3)c1
InChIInChI=1S/C15H14BrFNO3PS/c1-20-8-4-9(6-18-5-8)21-10-2-3-11-12(13(10)16)14(19)15(17,7-22)23-11/h2-6,14,19H,7,22H2,1H3
InChIKeyXFTUIJJGXWIUBL-UHFFFAOYSA-N
XLogP4.32
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 54.32
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

4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol
CID 123388395
5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol
CID 138667776
4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine
CID 138667473
4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol
CID 138637741
2-[(5-bromo-3-pyridinyl)oxy]-5-methoxypyridine
CID 106503856
1-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethoxybenzene
CID 107087773
5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile
CID 145060299
5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 163499021
sodium;3,5-difluoropyridine;3,5-dimethoxypyridine;methanol;methanolate
CID 158952287
ethane;3-methoxy-5-(trifluoromethyl)pyridine
CID 176999703
4-(bromomethyl)-2-fluoro-1-(4-methoxyphenoxy)benzene
CID 107087234
N-[[5-(5-bromo-2-fluorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 114674259

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol?
The IUPAC name of 4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol (CID 138667675) is 4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol.
What is the SMILES notation for 4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol?
The canonical SMILES for 4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol is COc1cncc(Oc2ccc3c(c2Br)C(O)C(F)(CP)S3)c1.
What is the InChIKey of 4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol?
The InChIKey is XFTUIJJGXWIUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFNO3PS/c1-20-8-4-9(6-18-5-8)21-10-2-3-11-12(13(10)16)14(19)15(17,7-22)23-11/h2-6,14,19H,7,22H2,1H3.
What are the key properties of 4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol?
4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol has a molecular weight of 418.22 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 138667675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).