4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid

C12H7N3O2S — CID 113321077

IUPAC4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
SMILESN#Cc1ccc(Sc2ccnc(C(=O)O)c2)cn1
InChIInChI=1S/C12H7N3O2S/c13-6-8-1-2-10(7-15-8)18-9-3-4-14-11(5-9)12(16)17/h1-5,7H,(H,16,17)
InChIKeyHTTIKGQZHYVZSA-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.20
Rot. Bonds3

About 4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid

4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid (PubChem CID 113321077) has the molecular formula C12H7N3O2S and a molecular weight of 257.27 g/mol. Its IUPAC name is 4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
PubChem CID113321077
Molecular FormulaC12H7N3O2S
Molecular Weight257.27 g/mol
Exact Mass257.03
IUPAC Name4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
SMILESN#Cc1ccc(Sc2ccnc(C(=O)O)c2)cn1
InChIInChI=1S/C12H7N3O2S/c13-6-8-1-2-10(7-15-8)18-9-3-4-14-11(5-9)12(16)17/h1-5,7H,(H,16,17)
InChIKeyHTTIKGQZHYVZSA-UHFFFAOYSA-N
XLogP2.20
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid (CID 113321077) is 4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid is N#Cc1ccc(Sc2ccnc(C(=O)O)c2)cn1.
What is the InChIKey of 4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is HTTIKGQZHYVZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S/c13-6-8-1-2-10(7-15-8)18-9-3-4-14-11(5-9)12(16)17/h1-5,7H,(H,16,17).
What are the key properties of 4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 257.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 113321077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).