3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid

C13H10F3NO3S — CID 43620895

IUPAC3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cc(CSc2ccc(C(F)(F)F)cn2)oc1C(=O)O
InChIInChI=1S/C13H10F3NO3S/c1-7-4-9(20-11(7)12(18)19)6-21-10-3-2-8(5-17-10)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
InChIKeyGUWQCGHPHCXVLK-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.99
Rot. Bonds4

About 3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid

3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 43620895) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid
PubChem CID43620895
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cc(CSc2ccc(C(F)(F)F)cn2)oc1C(=O)O
InChIInChI=1S/C13H10F3NO3S/c1-7-4-9(20-11(7)12(18)19)6-21-10-3-2-8(5-17-10)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
InChIKeyGUWQCGHPHCXVLK-UHFFFAOYSA-N
XLogP3.99
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid (CID 43620895) is 3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid is Cc1cc(CSc2ccc(C(F)(F)F)cn2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is GUWQCGHPHCXVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-7-4-9(20-11(7)12(18)19)6-21-10-3-2-8(5-17-10)13(14,15)16/h2-5H,6H2,1H3,(H,18,19).
What are the key properties of 3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid?
3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 43620895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).