3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid

C11H12N2O2S2 — CID 63639006

IUPAC3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1cc(SCc2ccsc2C(=O)O)n(C)n1
InChIInChI=1S/C11H12N2O2S2/c1-7-5-9(13(2)12-7)17-6-8-3-4-16-10(8)11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyLTOXAVXMAFPNJF-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.78
Rot. Bonds4

About 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid

3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 63639006) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID63639006
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1cc(SCc2ccsc2C(=O)O)n(C)n1
InChIInChI=1S/C11H12N2O2S2/c1-7-5-9(13(2)12-7)17-6-8-3-4-16-10(8)11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyLTOXAVXMAFPNJF-UHFFFAOYSA-N
XLogP2.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 63639006) is 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid is Cc1cc(SCc2ccsc2C(=O)O)n(C)n1.
What is the InChIKey of 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is LTOXAVXMAFPNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-7-5-9(13(2)12-7)17-6-8-3-4-16-10(8)11(14)15/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).