3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid

C17H11FN2O2S2 — CID 90238331

IUPAC3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Sc2ccccn2)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C17H11FN2O2S2/c18-11-4-6-12(7-5-11)23-13-8-9-15(20-16(13)17(21)22)24-14-3-1-2-10-19-14/h1-10H,(H,21,22)
InChIKeyPAVRPKIYSBJOOK-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.62
Rot. Bonds5

About 3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid

3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid (PubChem CID 90238331) has the molecular formula C17H11FN2O2S2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid
PubChem CID90238331
Molecular FormulaC17H11FN2O2S2
Molecular Weight358.42 g/mol
Exact Mass358.02
IUPAC Name3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Sc2ccccn2)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C17H11FN2O2S2/c18-11-4-6-12(7-5-11)23-13-8-9-15(20-16(13)17(21)22)24-14-3-1-2-10-19-14/h1-10H,(H,21,22)
InChIKeyPAVRPKIYSBJOOK-UHFFFAOYSA-N
XLogP4.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Mercaptopicolinic acid
CID 119070
2-Pyridinecarboxylic acid, 5-(butylthio)-
CID 3052394
2-Pyridinecarboxylic acid, 5-((3-chloropropyl)thio)-
CID 3052395
3-Benzoylsulfanylpyridine-2-carboxylic acid
CID 12361733
5-(Benzylsulfanyl)pyridine-2-carboxylic acid
CID 901955
3-{[3-(Trifluoromethyl)benzoyl]sulfanyl}pyridine-2-carboxylic acid
CID 12361737
3-{[4-(Trifluoromethyl)benzoyl]sulfanyl}pyridine-2-carboxylic acid
CID 12361738
3-[(4-Methylbenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361741
3-[(4-Fluorobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361742
3-(Methylsulfanyl)pyridine-2-carboxylic acid
CID 12361236
3-(Ethylsulfanyl)pyridine-2-carboxylic acid
CID 79006954
3-(Ethanesulfonyl)pyridine-2-carboxylic acid
CID 90258476

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid (CID 90238331) is 3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid is O=C(O)c1nc(Sc2ccccn2)ccc1Sc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid?
The InChIKey is PAVRPKIYSBJOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O2S2/c18-11-4-6-12(7-5-11)23-13-8-9-15(20-16(13)17(21)22)24-14-3-1-2-10-19-14/h1-10H,(H,21,22).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid?
3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 90238331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).