5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid

C13H13N3O3S — CID 81095921

IUPAC5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)nc1)NCc1ccsc1
InChIInChI=1S/C13H13N3O3S/c17-12(18)11-2-1-9(5-14-11)6-15-13(19)16-7-10-3-4-20-8-10/h1-5,8H,6-7H2,(H,17,18)(H2,15,16,19)
InChIKeyHLUVRJQLXAQWKS-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.84
Rot. Bonds5

About 5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid

5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 81095921) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
PubChem CID81095921
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)nc1)NCc1ccsc1
InChIInChI=1S/C13H13N3O3S/c17-12(18)11-2-1-9(5-14-11)6-15-13(19)16-7-10-3-4-20-8-10/h1-5,8H,6-7H2,(H,17,18)(H2,15,16,19)
InChIKeyHLUVRJQLXAQWKS-UHFFFAOYSA-N
XLogP1.84
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-thiophen-3-ylethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090537
5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81090020
2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373008
5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 113465161
5-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096284
5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096535
5-[(cyclobutylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81096105
5-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 106238714
5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 83017675
5-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 113464038
3-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244721
5-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81095291

Frequently Asked Questions

What is the IUPAC name of 5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid (CID 81095921) is 5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid is O=C(NCc1ccc(C(=O)O)nc1)NCc1ccsc1.
What is the InChIKey of 5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is HLUVRJQLXAQWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c17-12(18)11-2-1-9(5-14-11)6-15-13(19)16-7-10-3-4-20-8-10/h1-5,8H,6-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81095921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).