5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid

C13H12BrN3O3S — CID 81090020

IUPAC5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)nc1)NCc1cc(Br)cs1
InChIInChI=1S/C13H12BrN3O3S/c14-9-3-10(21-7-9)6-17-13(20)16-5-8-1-2-11(12(18)19)15-4-8/h1-4,7H,5-6H2,(H,18,19)(H2,16,17,20)
InChIKeyWIFYBXHDDXXTIX-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.60
Rot. Bonds5

About 5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid

5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 81090020) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
PubChem CID81090020
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)nc1)NCc1cc(Br)cs1
InChIInChI=1S/C13H12BrN3O3S/c14-9-3-10(21-7-9)6-17-13(20)16-5-8-1-2-11(12(18)19)15-4-8/h1-4,7H,5-6H2,(H,18,19)(H2,16,17,20)
InChIKeyWIFYBXHDDXXTIX-UHFFFAOYSA-N
XLogP2.60
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid (CID 81090020) is 5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid is O=C(NCc1ccc(C(=O)O)nc1)NCc1cc(Br)cs1.
What is the InChIKey of 5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid?
The InChIKey is WIFYBXHDDXXTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c14-9-3-10(21-7-9)6-17-13(20)16-5-8-1-2-11(12(18)19)15-4-8/h1-4,7H,5-6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid?
5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 370.23 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81090020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).