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

C13H10F3NO3S — CID 43417356

IUPAC2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCc1oc(CSc2ccc(C(F)(F)F)cn2)cc1C(=O)O
InChIInChI=1S/C13H10F3NO3S/c1-7-10(12(18)19)4-9(20-7)6-21-11-3-2-8(5-17-11)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
InChIKeyFPISJQSKJNAGAN-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.99
Rot. Bonds4

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

2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 43417356) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID43417356
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCc1oc(CSc2ccc(C(F)(F)F)cn2)cc1C(=O)O
InChIInChI=1S/C13H10F3NO3S/c1-7-10(12(18)19)4-9(20-7)6-21-11-3-2-8(5-17-11)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
InChIKeyFPISJQSKJNAGAN-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 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid (CID 43417356) is 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid is Cc1oc(CSc2ccc(C(F)(F)F)cn2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is FPISJQSKJNAGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-7-10(12(18)19)4-9(20-7)6-21-11-3-2-8(5-17-11)13(14,15)16/h2-5H,6H2,1H3,(H,18,19).
What are the key properties of 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid?
2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-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 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 43417356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).