N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide

C16H11F3N2O2S — CID 44547682

IUPACN-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(N)=O)c1cccs1
InChIInChI=1S/C16H11F3N2O2S/c1-2-13(22)21(14(15(20)23)12-7-4-8-24-12)11-6-3-5-10(9-11)16(17,18)19/h1,3-9,14H,(H2,20,23)
InChIKeyBOPANNVJPJWPQW-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.96
Rot. Bonds4

About N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide

N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 44547682) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID44547682
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC NameN-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(N)=O)c1cccs1
InChIInChI=1S/C16H11F3N2O2S/c1-2-13(22)21(14(15(20)23)12-7-4-8-24-12)11-6-3-5-10(9-11)16(17,18)19/h1,3-9,14H,(H2,20,23)
InChIKeyBOPANNVJPJWPQW-UHFFFAOYSA-N
XLogP2.96
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (CID 44547682) is N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide is C#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(N)=O)c1cccs1.
What is the InChIKey of N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is BOPANNVJPJWPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c1-2-13(22)21(14(15(20)23)12-7-4-8-24-12)11-6-3-5-10(9-11)16(17,18)19/h1,3-9,14H,(H2,20,23).
What are the key properties of N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 352.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxo-1-thiophen-2-ylethyl)-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 44547682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).