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

C11H9BrN2O2S — CID 81244388

IUPAC4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1NCc1cc(Br)cs1
InChIInChI=1S/C11H9BrN2O2S/c12-7-3-8(17-6-7)4-14-10-1-2-13-5-9(10)11(15)16/h1-3,5-6H,4H2,(H,13,14)(H,15,16)
InChIKeyYELCVXUIWHDARH-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.22
Rot. Bonds4

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

4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid (PubChem CID 81244388) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
PubChem CID81244388
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1NCc1cc(Br)cs1
InChIInChI=1S/C11H9BrN2O2S/c12-7-3-8(17-6-7)4-14-10-1-2-13-5-9(10)11(15)16/h1-3,5-6H,4H2,(H,13,14)(H,15,16)
InChIKeyYELCVXUIWHDARH-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)methylcarbamoyl]pyridine-3-carboxylic acid
CID 114244409
4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 81244300
3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
CID 114286469
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378
4-(1,3-thiazol-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81244868
2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid
CID 81308582
4-[(4-fluorophenyl)methylamino]pyridine-3-carboxylic acid
CID 81233465
5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 43728012
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 115485490
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
4-(2,2-difluoropropylamino)pyridine-3-carboxylic acid
CID 164651998
4-[(2,4-difluorophenyl)methylamino]pyridine-3-carboxylic acid
CID 81244539

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid (CID 81244388) is 4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid is O=C(O)c1cnccc1NCc1cc(Br)cs1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid?
The InChIKey is YELCVXUIWHDARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-7-3-8(17-6-7)4-14-10-1-2-13-5-9(10)11(15)16/h1-3,5-6H,4H2,(H,13,14)(H,15,16).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid?
4-[(4-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-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 81244388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).