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

C12H7N3O2S — CID 64588955

IUPAC2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid
SMILESN#Cc1cccc(Sc2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C12H7N3O2S/c13-7-9-2-1-3-10(15-9)18-11-6-8(12(16)17)4-5-14-11/h1-6H,(H,16,17)
InChIKeyQUCKXJXVJKDVEQ-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.20
Rot. Bonds3

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

2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid (PubChem CID 64588955) has the molecular formula C12H7N3O2S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid
PubChem CID64588955
Molecular FormulaC12H7N3O2S
Molecular Weight257.27 g/mol
Exact Mass257.03
IUPAC Name2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid
SMILESN#Cc1cccc(Sc2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C12H7N3O2S/c13-7-9-2-1-3-10(15-9)18-11-6-8(12(16)17)4-5-14-11/h1-6H,(H,16,17)
InChIKeyQUCKXJXVJKDVEQ-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 2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid (CID 64588955) is 2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid is N#Cc1cccc(Sc2cc(C(=O)O)ccn2)n1.
What is the InChIKey of 2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid?
The InChIKey is QUCKXJXVJKDVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S/c13-7-9-2-1-3-10(15-9)18-11-6-8(12(16)17)4-5-14-11/h1-6H,(H,16,17).
What are the key properties of 2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid?
2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-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 2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 64588955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).