3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid

C12H8FN3O3S — CID 80557126

IUPAC3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid
SMILESNC(=O)c1ccc(Sc2cc(C(=O)O)ccc2F)nn1
InChIInChI=1S/C12H8FN3O3S/c13-7-2-1-6(12(18)19)5-9(7)20-10-4-3-8(11(14)17)15-16-10/h1-5H,(H2,14,17)(H,18,19)
InChIKeyPSKXHJYZZCPGRW-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.56
Rot. Bonds4

About 3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid

3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid (PubChem CID 80557126) has the molecular formula C12H8FN3O3S and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid
PubChem CID80557126
Molecular FormulaC12H8FN3O3S
Molecular Weight293.28 g/mol
Exact Mass293.03
IUPAC Name3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid
SMILESNC(=O)c1ccc(Sc2cc(C(=O)O)ccc2F)nn1
InChIInChI=1S/C12H8FN3O3S/c13-7-2-1-6(12(18)19)5-9(7)20-10-4-3-8(11(14)17)15-16-10/h1-5H,(H2,14,17)(H,18,19)
InChIKeyPSKXHJYZZCPGRW-UHFFFAOYSA-N
XLogP1.56
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid
CID 80557178
6-(2,4-difluorophenyl)sulfanylpyridazine-3-carboxylic acid
CID 60792591
4-fluoro-3-pyridin-4-ylsulfanylbenzoic acid
CID 80557233
4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid
CID 80557067
3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
CID 80557256
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 80548999
4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 83270092
3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 80557010
4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 80549528
4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid
CID 80557048
3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
CID 80557218
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026

Frequently Asked Questions

What is the IUPAC name of 3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid?
The IUPAC name of 3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid (CID 80557126) is 3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid?
The canonical SMILES for 3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid is NC(=O)c1ccc(Sc2cc(C(=O)O)ccc2F)nn1.
What is the InChIKey of 3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid?
The InChIKey is PSKXHJYZZCPGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O3S/c13-7-2-1-6(12(18)19)5-9(7)20-10-4-3-8(11(14)17)15-16-10/h1-5H,(H2,14,17)(H,18,19).
What are the key properties of 3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid?
3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid has a molecular weight of 293.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid is sourced from PubChem (CID 80557126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).