3-boronothiophene-2-carboxylic acid

C5H5BO4S — CID 45074560

IUPAC3-boronothiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1B(O)O
InChIInChI=1S/C5H5BO4S/c7-5(8)4-3(6(9)10)1-2-11-4/h1-2,9-10H,(H,7,8)
InChIKeyAJNCKPIBBSWSBY-UHFFFAOYSA-N
MW171.97 g/mol
LogP-0.87
Rot. Bonds2

About 3-boronothiophene-2-carboxylic acid

3-boronothiophene-2-carboxylic acid (PubChem CID 45074560) has the molecular formula C5H5BO4S and a molecular weight of 171.97 g/mol. Its IUPAC name is 3-boronothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-boronothiophene-2-carboxylic acid
PubChem CID45074560
Molecular FormulaC5H5BO4S
Molecular Weight171.97 g/mol
Exact Mass172.00
IUPAC Name3-boronothiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1B(O)O
InChIInChI=1S/C5H5BO4S/c7-5(8)4-3(6(9)10)1-2-11-4/h1-2,9-10H,(H,7,8)
InChIKeyAJNCKPIBBSWSBY-UHFFFAOYSA-N
XLogP-0.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.97
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
3-acetylthiophene-2-carboxylic acid
CID 818927
ethane;3-fluorothiophene-2-carboxylic acid
CID 142472741
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-(hydroxyamino)thiophene-2-carboxylic acid
CID 87561622
3-(methylcarbamoyl)thiophene-2-carboxylic acid
CID 129267233
2-boronothiophene-3-carboxylic acid
CID 2794616
3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid
CID 103499573
3-(methanesulfinamido)thiophene-2-carboxylic acid
CID 130992646
thieno[2,3-c]thiophene-6-carboxylic acid
CID 23261705
sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid
CID 67624152
3-(2-methylpropanoylamino)thiophene-2-carboxylic acid
CID 16773737

Frequently Asked Questions

What is the IUPAC name of 3-boronothiophene-2-carboxylic acid?
The IUPAC name of 3-boronothiophene-2-carboxylic acid (CID 45074560) is 3-boronothiophene-2-carboxylic acid.
What is the SMILES notation for 3-boronothiophene-2-carboxylic acid?
The canonical SMILES for 3-boronothiophene-2-carboxylic acid is O=C(O)c1sccc1B(O)O.
What is the InChIKey of 3-boronothiophene-2-carboxylic acid?
The InChIKey is AJNCKPIBBSWSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BO4S/c7-5(8)4-3(6(9)10)1-2-11-4/h1-2,9-10H,(H,7,8).
What are the key properties of 3-boronothiophene-2-carboxylic acid?
3-boronothiophene-2-carboxylic acid has a molecular weight of 171.97 g/mol, XLogP of -0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-boronothiophene-2-carboxylic acid is sourced from PubChem (CID 45074560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).