4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid

C13H13F3N2O3S — CID 120531183

IUPAC4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSCC1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H13F3N2O3S/c14-13(15,16)9-2-1-8(7-17-9)10(19)18-12(11(20)21)3-5-22-6-4-12/h1-2,7H,3-6H2,(H,18,19)(H,20,21)
InChIKeyVYLPMGGGSGTVRO-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.18
Rot. Bonds3

About 4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid

4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid (PubChem CID 120531183) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid
PubChem CID120531183
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSCC1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H13F3N2O3S/c14-13(15,16)9-2-1-8(7-17-9)10(19)18-12(11(20)21)3-5-22-6-4-12/h1-2,7H,3-6H2,(H,18,19)(H,20,21)
InChIKeyVYLPMGGGSGTVRO-UHFFFAOYSA-N
XLogP2.18
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid (CID 120531183) is 4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid is O=C(NC1(C(=O)O)CCSCC1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid?
The InChIKey is VYLPMGGGSGTVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c14-13(15,16)9-2-1-8(7-17-9)10(19)18-12(11(20)21)3-5-22-6-4-12/h1-2,7H,3-6H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid?
4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid has a molecular weight of 334.32 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).