3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid

C13H12N2O3S2 — CID 104740347

IUPAC3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid
SMILESO=C(CSCc1cccs1)Nc1cccnc1C(=O)O
InChIInChI=1S/C13H12N2O3S2/c16-11(8-19-7-9-3-2-6-20-9)15-10-4-1-5-14-12(10)13(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)
InChIKeyDJIBBIMWBYMKSY-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.71
Rot. Bonds6

About 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid

3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid (PubChem CID 104740347) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid
PubChem CID104740347
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid
SMILESO=C(CSCc1cccs1)Nc1cccnc1C(=O)O
InChIInChI=1S/C13H12N2O3S2/c16-11(8-19-7-9-3-2-6-20-9)15-10-4-1-5-14-12(10)13(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)
InChIKeyDJIBBIMWBYMKSY-UHFFFAOYSA-N
XLogP2.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid
CID 104739627
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43358114
2-(thiophen-2-ylmethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3378077
5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid
CID 43359635
N-(3-chloro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8574853
5-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43474533
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
N-(4-fluoro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8639932
N-(4-chloro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8569586
N-[1-(hydroxymethyl)cyclopropyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 115877656
3-[(2-thiophen-3-ylacetyl)amino]pyridine-2-carboxylic acid
CID 104739616
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzamide
CID 25431782

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid (CID 104740347) is 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid is O=C(CSCc1cccs1)Nc1cccnc1C(=O)O.
What is the InChIKey of 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid?
The InChIKey is DJIBBIMWBYMKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c16-11(8-19-7-9-3-2-6-20-9)15-10-4-1-5-14-12(10)13(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid?
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 104740347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).