6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid

C13H11ClN2O3S2 — CID 63642557

IUPAC6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid
SMILESO=C(CSCc1ccc(Cl)s1)Nc1cccc(C(=O)O)n1
InChIInChI=1S/C13H11ClN2O3S2/c14-10-5-4-8(21-10)6-20-7-12(17)16-11-3-1-2-9(15-11)13(18)19/h1-5H,6-7H2,(H,18,19)(H,15,16,17)
InChIKeyASGSSJFNACBBSS-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.37
Rot. Bonds6

About 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid

6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid (PubChem CID 63642557) has the molecular formula C13H11ClN2O3S2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid
PubChem CID63642557
Molecular FormulaC13H11ClN2O3S2
Molecular Weight342.83 g/mol
Exact Mass341.99
IUPAC Name6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid
SMILESO=C(CSCc1ccc(Cl)s1)Nc1cccc(C(=O)O)n1
InChIInChI=1S/C13H11ClN2O3S2/c14-10-5-4-8(21-10)6-20-7-12(17)16-11-3-1-2-9(15-11)13(18)19/h1-5H,6-7H2,(H,18,19)(H,15,16,17)
InChIKeyASGSSJFNACBBSS-UHFFFAOYSA-N
XLogP3.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid (CID 63642557) is 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid is O=C(CSCc1ccc(Cl)s1)Nc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid?
The InChIKey is ASGSSJFNACBBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S2/c14-10-5-4-8(21-10)6-20-7-12(17)16-11-3-1-2-9(15-11)13(18)19/h1-5H,6-7H2,(H,18,19)(H,15,16,17).
What are the key properties of 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid?
6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid has a molecular weight of 342.83 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 63642557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).