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

C12H7N3O2S — CID 64589155

IUPAC6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESN#Cc1cccc(Sc2ccc(C(=O)O)cn2)n1
InChIInChI=1S/C12H7N3O2S/c13-6-9-2-1-3-11(15-9)18-10-5-4-8(7-14-10)12(16)17/h1-5,7H,(H,16,17)
InChIKeyGPIHCEAGOMCTEK-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.20
Rot. Bonds3

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

6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 64589155) has the molecular formula C12H7N3O2S and a molecular weight of 257.27 g/mol. Its IUPAC name is 6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID64589155
Molecular FormulaC12H7N3O2S
Molecular Weight257.27 g/mol
Exact Mass257.03
IUPAC Name6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESN#Cc1cccc(Sc2ccc(C(=O)O)cn2)n1
InChIInChI=1S/C12H7N3O2S/c13-6-9-2-1-3-11(15-9)18-10-5-4-8(7-14-10)12(16)17/h1-5,7H,(H,16,17)
InChIKeyGPIHCEAGOMCTEK-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 6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (CID 64589155) is 6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is N#Cc1cccc(Sc2ccc(C(=O)O)cn2)n1.
What is the InChIKey of 6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is GPIHCEAGOMCTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S/c13-6-9-2-1-3-11(15-9)18-10-5-4-8(7-14-10)12(16)17/h1-5,7H,(H,16,17).
What are the key properties of 6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-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 6-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 64589155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).