2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid

C12H14F3N3O3S — CID 2811242

IUPAC2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O3S/c13-12(14,15)8-2-1-3-17-11(8)18-5-4-16-9(19)6-22-7-10(20)21/h1-3H,4-7H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyATVDLTFIXBBFIA-UHFFFAOYSA-N
MW337.32 g/mol
LogP1.45
Rot. Bonds8

About 2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid (PubChem CID 2811242) has the molecular formula C12H14F3N3O3S and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid
PubChem CID2811242
Molecular FormulaC12H14F3N3O3S
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O3S/c13-12(14,15)8-2-1-3-17-11(8)18-5-4-16-9(19)6-22-7-10(20)21/h1-3H,4-7H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyATVDLTFIXBBFIA-UHFFFAOYSA-N
XLogP1.45
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid (CID 2811242) is 2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCCNc1ncccc1C(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid?
The InChIKey is ATVDLTFIXBBFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3S/c13-12(14,15)8-2-1-3-17-11(8)18-5-4-16-9(19)6-22-7-10(20)21/h1-3H,4-7H2,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid has a molecular weight of 337.32 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 2811242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).