[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C18H15F3N2O4S — CID 9384853

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(-c2ccccc2)s1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C18H15F3N2O4S/c19-18(20,21)11-22-17(26)23-15(24)10-27-16(25)9-7-13-6-8-14(28-13)12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,22,23,24,26)/b9-7+
InChIKeyYQJYTNRIFYGKBB-VQHVLOKHSA-N
MW412.39 g/mol
LogP3.36
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 9384853) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID9384853
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(-c2ccccc2)s1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C18H15F3N2O4S/c19-18(20,21)11-22-17(26)23-15(24)10-27-16(25)9-7-13-6-8-14(28-13)12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,22,23,24,26)/b9-7+
InChIKeyYQJYTNRIFYGKBB-VQHVLOKHSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 9384853) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(-c2ccccc2)s1)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is YQJYTNRIFYGKBB-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c19-18(20,21)11-22-17(26)23-15(24)10-27-16(25)9-7-13-6-8-14(28-13)12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,22,23,24,26)/b9-7+.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 412.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 9384853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).