4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid

C11H9BrN2O2S — CID 81244300

IUPAC4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1NCc1ccc(Br)s1
InChIInChI=1S/C11H9BrN2O2S/c12-10-2-1-7(17-10)5-14-9-3-4-13-6-8(9)11(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyGEHMXSFZTRCGOL-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.22
Rot. Bonds4

About 4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid

4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid (PubChem CID 81244300) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
PubChem CID81244300
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1NCc1ccc(Br)s1
InChIInChI=1S/C11H9BrN2O2S/c12-10-2-1-7(17-10)5-14-9-3-4-13-6-8(9)11(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKeyGEHMXSFZTRCGOL-UHFFFAOYSA-N
XLogP3.22
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.22
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
4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79838569
4-(1,3-thiazol-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81244868
3-[(5-bromothiophen-2-yl)methylamino]pyridine-4-carbonitrile
CID 114287628
N-[(5-bromothiophen-2-yl)methyl]-3-(ethylamino)pyridine-4-carboxamide
CID 105070295
4-[(4-fluorophenyl)methylamino]pyridine-3-carboxylic acid
CID 81233465
4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid
CID 115148779
5-[(5-bromothiophen-2-yl)methylamino]pyridine-2-carboxylic acid
CID 115490955
4-(2,2-dimethylpropylamino)pyridine-3-carboxylic acid
CID 81233154
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-3-carboxylic acid
CID 106400564
4-(2,2-difluoropropylamino)pyridine-3-carboxylic acid
CID 164651998
4-(2-methylprop-2-enylamino)pyridine-3-carboxylic acid
CID 114617444

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid (CID 81244300) is 4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid is O=C(O)c1cnccc1NCc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid?
The InChIKey is GEHMXSFZTRCGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-10-2-1-7(17-10)5-14-9-3-4-13-6-8(9)11(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16).
What are the key properties of 4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid?
4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid has a molecular weight of 313.18 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 81244300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).