5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid

C20H14BBrF2N2O6S2 — CID 162186980

IUPAC5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2ccnc(F)c2)c1.O=C(O)c1csc(Br)c1.OB(O)c1ccnc(F)c1
InChIInChI=1S/C10H6FNO2S.C5H5BFNO2.C5H3BrO2S/c11-9-4-6(1-2-12-9)8-3-7(5-15-8)10(13)14;7-5-3-4(6(9)10)1-2-8-5;6-4-1-3(2-9-4)5(7)8/h1-5H,(H,13,14);1-3,9-10H;1-2H,(H,7,8)
InChIKeyZPTZEOHXHJJFMX-UHFFFAOYSA-N
MW571.19 g/mol
LogP3.76
Rot. Bonds4

About 5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid

5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid (PubChem CID 162186980) has the molecular formula C20H14BBrF2N2O6S2 and a molecular weight of 571.19 g/mol. Its IUPAC name is 5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid
PubChem CID162186980
Molecular FormulaC20H14BBrF2N2O6S2
Molecular Weight571.19 g/mol
Exact Mass569.95
IUPAC Name5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2ccnc(F)c2)c1.O=C(O)c1csc(Br)c1.OB(O)c1ccnc(F)c1
InChIInChI=1S/C10H6FNO2S.C5H5BFNO2.C5H3BrO2S/c11-9-4-6(1-2-12-9)8-3-7(5-15-8)10(13)14;7-5-3-4(6(9)10)1-2-8-5;6-4-1-3(2-9-4)5(7)8/h1-5H,(H,13,14);1-3,9-10H;1-2H,(H,7,8)
InChIKeyZPTZEOHXHJJFMX-UHFFFAOYSA-N
XLogP3.76
TPSA140.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.19
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(2-fluoro-4-pyridinyl)benzoic acid
CID 155289889
5-(3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 79683650
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone
CID 66849936
5-(6-methyl-3-pyridinyl)thiophene-3-carboxylic acid
CID 79684046
5-quinolin-6-ylthiophene-3-carboxylic acid
CID 81224740
5-pyridin-2-ylthiophene-3-carboxylic acid
CID 79684127
5-(2-bromophenyl)thiophene-3-carboxylic acid
CID 115503539
5-(4-bromo-3-chloro-2-fluorophenyl)thiophene-3-carboxylic acid
CID 106763133
5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355771
5-(4-benzylphenyl)thiophene-3-carboxylic acid
CID 79692056
5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 114884542
4-(4-bromothiophen-2-yl)pyrimidine-2-carboxylic acid
CID 116899757

Frequently Asked Questions

What is the IUPAC name of 5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid?
The IUPAC name of 5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid (CID 162186980) is 5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid?
The canonical SMILES for 5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid is O=C(O)c1csc(-c2ccnc(F)c2)c1.O=C(O)c1csc(Br)c1.OB(O)c1ccnc(F)c1.
What is the InChIKey of 5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid?
The InChIKey is ZPTZEOHXHJJFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO2S.C5H5BFNO2.C5H3BrO2S/c11-9-4-6(1-2-12-9)8-3-7(5-15-8)10(13)14;7-5-3-4(6(9)10)1-2-8-5;6-4-1-3(2-9-4)5(7)8/h1-5H,(H,13,14);1-3,9-10H;1-2H,(H,7,8).
What are the key properties of 5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid?
5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid has a molecular weight of 571.19 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromothiophene-3-carboxylic acid;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 162186980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).