5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C12H9F3N2O5S2 — CID 118468595

IUPAC5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCS(=O)c1cnnc(-c2ccc(C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H8N2O3S2.C2HF3O2/c1-17(15)6-4-7(12-11-5-6)8-2-3-9(16-8)10(13)14;3-2(4,5)1(6)7/h2-5H,1H3,(H,13,14);(H,6,7)
InChIKeyUBPUACHLYYLSCV-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.27
Rot. Bonds3

About 5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118468595) has the molecular formula C12H9F3N2O5S2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118468595
Molecular FormulaC12H9F3N2O5S2
Molecular Weight382.34 g/mol
Exact Mass381.99
IUPAC Name5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCS(=O)c1cnnc(-c2ccc(C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H8N2O3S2.C2HF3O2/c1-17(15)6-4-7(12-11-5-6)8-2-3-9(16-8)10(13)14;3-2(4,5)1(6)7/h2-5H,1H3,(H,13,14);(H,6,7)
InChIKeyUBPUACHLYYLSCV-UHFFFAOYSA-N
XLogP2.27
TPSA117.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118468595) is 5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CS(=O)c1cnnc(-c2ccc(C(=O)O)s2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UBPUACHLYYLSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S2.C2HF3O2/c1-17(15)6-4-7(12-11-5-6)8-2-3-9(16-8)10(13)14;3-2(4,5)1(6)7/h2-5H,1H3,(H,13,14);(H,6,7).
What are the key properties of 5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 382.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylsulfinylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118468595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).