2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid

C11H9NO2S2 — CID 61301082

IUPAC2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCc2ccsc2)c1
InChIInChI=1S/C11H9NO2S2/c13-11(14)9-1-3-12-10(5-9)16-7-8-2-4-15-6-8/h1-6H,7H2,(H,13,14)
InChIKeyKHOIRXXPGJUKHR-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.13
Rot. Bonds4

About 2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid

2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 61301082) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid
PubChem CID61301082
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCc2ccsc2)c1
InChIInChI=1S/C11H9NO2S2/c13-11(14)9-1-3-12-10(5-9)16-7-8-2-4-15-6-8/h1-6H,7H2,(H,13,14)
InChIKeyKHOIRXXPGJUKHR-UHFFFAOYSA-N
XLogP3.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid (CID 61301082) is 2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(SCc2ccsc2)c1.
What is the InChIKey of 2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is KHOIRXXPGJUKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2/c13-11(14)9-1-3-12-10(5-9)16-7-8-2-4-15-6-8/h1-6H,7H2,(H,13,14).
What are the key properties of 2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid?
2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 61301082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).