(E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide

C11H10BrF3N2O2S — CID 47330525

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C11H10BrF3N2O2S/c12-8-3-1-7(20-8)2-4-9(18)16-5-10(19)17-6-11(13,14)15/h1-4H,5-6H2,(H,16,18)(H,17,19)/b4-2+
InChIKeyKYHAVYIXOZPUHW-DUXPYHPUSA-N
MW371.18 g/mol
LogP2.32
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide (PubChem CID 47330525) has the molecular formula C11H10BrF3N2O2S and a molecular weight of 371.18 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
PubChem CID47330525
Molecular FormulaC11H10BrF3N2O2S
Molecular Weight371.18 g/mol
Exact Mass369.96
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C11H10BrF3N2O2S/c12-8-3-1-7(20-8)2-4-9(18)16-5-10(19)17-6-11(13,14)15/h1-4H,5-6H2,(H,16,18)(H,17,19)/b4-2+
InChIKeyKYHAVYIXOZPUHW-DUXPYHPUSA-N
XLogP2.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide (CID 47330525) is (E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)NCC(=O)NCC(F)(F)F.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide?
The InChIKey is KYHAVYIXOZPUHW-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H10BrF3N2O2S/c12-8-3-1-7(20-8)2-4-9(18)16-5-10(19)17-6-11(13,14)15/h1-4H,5-6H2,(H,16,18)(H,17,19)/b4-2+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide has a molecular weight of 371.18 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 47330525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).