4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol

C14H10BrF2NO5S — CID 123388395

IUPAC4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESCOc1cncc(Oc2ccc3c(c2Br)C(O)C(F)(F)S3(=O)=O)c1
InChIInChI=1S/C14H10BrF2NO5S/c1-22-7-4-8(6-18-5-7)23-9-2-3-10-11(12(9)15)13(19)14(16,17)24(10,20)21/h2-6,13,19H,1H3
InChIKeyBWCPDAHLPHJIGV-UHFFFAOYSA-N
MW422.20 g/mol
LogP3.06
Rot. Bonds3

About 4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol

4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol (PubChem CID 123388395) has the molecular formula C14H10BrF2NO5S and a molecular weight of 422.20 g/mol. Its IUPAC name is 4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol
PubChem CID123388395
Molecular FormulaC14H10BrF2NO5S
Molecular Weight422.20 g/mol
Exact Mass420.94
IUPAC Name4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESCOc1cncc(Oc2ccc3c(c2Br)C(O)C(F)(F)S3(=O)=O)c1
InChIInChI=1S/C14H10BrF2NO5S/c1-22-7-4-8(6-18-5-7)23-9-2-3-10-11(12(9)15)13(19)14(16,17)24(10,20)21/h2-6,13,19H,1H3
InChIKeyBWCPDAHLPHJIGV-UHFFFAOYSA-N
XLogP3.06
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol with MolForge

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Related Compounds

4-bromo-2-fluoro-5-[(5-methoxy-3-pyridinyl)oxy]-2-(phosphanylmethyl)-3H-1-benzothiophen-3-ol
CID 138667675
5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol
CID 138667776
4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol
CID 138637741
4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 160860079
5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile
CID 171575775
3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile
CID 138667463
5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 163499021
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 138638033
sodium;3,5-difluoropyridine;3,5-dimethoxypyridine;methanol;methanolate
CID 158952287
N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide
CID 138628507
(3R)-4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-fluoro-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;(3R)-4-bromo-2-fluoro-5-[(5-fluoro-3-pyridinyl)oxy]-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;5-[[(3R)-4-bromo-2-fluoro-3-hydroxy-2-methyl-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]pyridine-3-carbonitrile;(3R)-3-deuterio-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-1-benzothiophen-3-ol;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-amine;(3R)-4-(difluoromethyl)-2-fluoro-5-(3-isocyano-5-methylphenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;4-ethynyl-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol;2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-4-(fluoromethyl)-2-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol
CID 158117416

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol?
The IUPAC name of 4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol (CID 123388395) is 4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol.
What is the SMILES notation for 4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol?
The canonical SMILES for 4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol is COc1cncc(Oc2ccc3c(c2Br)C(O)C(F)(F)S3(=O)=O)c1.
What is the InChIKey of 4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol?
The InChIKey is BWCPDAHLPHJIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO5S/c1-22-7-4-8(6-18-5-7)23-9-2-3-10-11(12(9)15)13(19)14(16,17)24(10,20)21/h2-6,13,19H,1H3.
What are the key properties of 4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol?
4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol has a molecular weight of 422.20 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 123388395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).