2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide

C13H12F3N3O2S2 — CID 146025415

IUPAC2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCCc1cccs1
InChIInChI=1S/C13H12F3N3O2S2/c14-13(15,16)9-6-10(20)19-12(18-9)23-7-11(21)17-4-3-8-2-1-5-22-8/h1-2,5-6H,3-4,7H2,(H,17,21)(H,18,19,20)
InChIKeyVKISJKLIIDJIST-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.30
Rot. Bonds6

About 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide

2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 146025415) has the molecular formula C13H12F3N3O2S2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID146025415
Molecular FormulaC13H12F3N3O2S2
Molecular Weight363.39 g/mol
Exact Mass363.03
IUPAC Name2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCCc1cccs1
InChIInChI=1S/C13H12F3N3O2S2/c14-13(15,16)9-6-10(20)19-12(18-9)23-7-11(21)17-4-3-8-2-1-5-22-8/h1-2,5-6H,3-4,7H2,(H,17,21)(H,18,19,20)
InChIKeyVKISJKLIIDJIST-UHFFFAOYSA-N
XLogP2.30
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide (CID 146025415) is 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide is O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCCc1cccs1.
What is the InChIKey of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is VKISJKLIIDJIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S2/c14-13(15,16)9-6-10(20)19-12(18-9)23-7-11(21)17-4-3-8-2-1-5-22-8/h1-2,5-6H,3-4,7H2,(H,17,21)(H,18,19,20).
What are the key properties of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 363.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 146025415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).