5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid

C13H10F3NO2S2 — CID 80724856

IUPAC5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H10F3NO2S2/c1-7-8(4-10(21-7)12(18)19)6-20-11-3-2-9(5-17-11)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
InChIKeyWLKAZSHHOHIUCN-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.46
Rot. Bonds4

About 5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid

5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 80724856) has the molecular formula C13H10F3NO2S2 and a molecular weight of 333.36 g/mol. Its IUPAC name is 5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID80724856
Molecular FormulaC13H10F3NO2S2
Molecular Weight333.36 g/mol
Exact Mass333.01
IUPAC Name5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H10F3NO2S2/c1-7-8(4-10(21-7)12(18)19)6-20-11-3-2-9(5-17-11)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
InChIKeyWLKAZSHHOHIUCN-UHFFFAOYSA-N
XLogP4.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid (CID 80724856) is 5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is WLKAZSHHOHIUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S2/c1-7-8(4-10(21-7)12(18)19)6-20-11-3-2-9(5-17-11)13(14,15)16/h2-5H,6H2,1H3,(H,18,19).
What are the key properties of 5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid?
5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 333.36 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80724856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).