4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid

C12H9BrN2O3S — CID 114244409

IUPAC4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1C(=O)NCc1cc(Br)cs1
InChIInChI=1S/C12H9BrN2O3S/c13-7-3-8(19-6-7)4-15-11(16)9-1-2-14-5-10(9)12(17)18/h1-3,5-6H,4H2,(H,15,16)(H,17,18)
InChIKeyKRRSJRHLROGPIW-UHFFFAOYSA-N
MW341.19 g/mol
LogP2.53
Rot. Bonds4

About 4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid

4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid (PubChem CID 114244409) has the molecular formula C12H9BrN2O3S and a molecular weight of 341.19 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid
PubChem CID114244409
Molecular FormulaC12H9BrN2O3S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Name4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1C(=O)NCc1cc(Br)cs1
InChIInChI=1S/C12H9BrN2O3S/c13-7-3-8(19-6-7)4-15-11(16)9-1-2-14-5-10(9)12(17)18/h1-3,5-6H,4H2,(H,15,16)(H,17,18)
InChIKeyKRRSJRHLROGPIW-UHFFFAOYSA-N
XLogP2.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 81244388
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-hydroxybenzamide
CID 107729654
4-(furan-2-ylmethylcarbamoyl)pyridine-3-carboxylic acid
CID 53270691
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-methylbenzamide
CID 47291588
N-[(4-bromothiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
CID 47250390
2-amino-4-bromo-N-[(4-bromothiophen-2-yl)methyl]benzamide
CID 79723749
N-[(4-bromothiophen-2-yl)methyl]-4-chloro-2-methylbenzamide
CID 103777410
N-[(4-bromothiophen-2-yl)methyl]-5-hydroxypyridine-3-carboxamide
CID 63930382
4-(2-thiophen-3-ylethylcarbamoyl)pyridine-3-carboxylic acid
CID 114244362
4-(methylcarbamoyl)pyridine-3-carboxylic acid
CID 130493888
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 60793136
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-hydroxybenzamide
CID 103829795

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid (CID 114244409) is 4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid is O=C(O)c1cnccc1C(=O)NCc1cc(Br)cs1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid?
The InChIKey is KRRSJRHLROGPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3S/c13-7-3-8(19-6-7)4-15-11(16)9-1-2-14-5-10(9)12(17)18/h1-3,5-6H,4H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid?
4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid has a molecular weight of 341.19 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114244409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).