3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid

C12H10BrN3O3S — CID 104743674

IUPAC3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccc(Br)s1)Nc1cccnc1C(=O)O
InChIInChI=1S/C12H10BrN3O3S/c13-9-4-3-7(20-9)6-15-12(19)16-8-2-1-5-14-10(8)11(17)18/h1-5H,6H2,(H,17,18)(H2,15,16,19)
InChIKeyFPZFTKJWEBFGSI-UHFFFAOYSA-N
MW356.20 g/mol
LogP2.93
Rot. Bonds4

About 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid

3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid (PubChem CID 104743674) has the molecular formula C12H10BrN3O3S and a molecular weight of 356.20 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
PubChem CID104743674
Molecular FormulaC12H10BrN3O3S
Molecular Weight356.20 g/mol
Exact Mass354.96
IUPAC Name3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccc(Br)s1)Nc1cccnc1C(=O)O
InChIInChI=1S/C12H10BrN3O3S/c13-9-4-3-7(20-9)6-15-12(19)16-8-2-1-5-14-10(8)11(17)18/h1-5H,6H2,(H,17,18)(H2,15,16,19)
InChIKeyFPZFTKJWEBFGSI-UHFFFAOYSA-N
XLogP2.93
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106382731
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106402593
3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743655
3-(oxolan-3-ylmethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743585
3-(2-pyridin-2-ylethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743183
3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106037408
(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-phenylacetamide
CID 93434478
3-[(3-methylcyclopentyl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 107414579
3-N-[(5-bromothiophen-2-yl)methyl]pyridine-2,3-diamine
CID 104540435
3-(1,3,4-thiadiazol-2-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 113447864
3-(thiophen-3-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 113447923
3-(1,3-thiazol-2-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 113447865

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid (CID 104743674) is 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid is O=C(NCc1ccc(Br)s1)Nc1cccnc1C(=O)O.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid?
The InChIKey is FPZFTKJWEBFGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3S/c13-9-4-3-7(20-9)6-15-12(19)16-8-2-1-5-14-10(8)11(17)18/h1-5H,6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid?
3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid has a molecular weight of 356.20 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 104743674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).