[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C17H15F2NO4S — CID 2424822

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NCc1cccs1
InChIInChI=1S/C17H15F2NO4S/c18-17(19)24-13-6-3-12(4-7-13)5-8-16(22)23-11-15(21)20-10-14-2-1-9-25-14/h1-9,17H,10-11H2,(H,20,21)/b8-5+
InChIKeyHXFKPLWVYKOYHJ-VMPITWQZSA-N
MW367.37 g/mol
LogP3.22
Rot. Bonds8

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 2424822) has the molecular formula C17H15F2NO4S and a molecular weight of 367.37 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID2424822
Molecular FormulaC17H15F2NO4S
Molecular Weight367.37 g/mol
Exact Mass367.07
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NCc1cccs1
InChIInChI=1S/C17H15F2NO4S/c18-17(19)24-13-6-3-12(4-7-13)5-8-16(22)23-11-15(21)20-10-14-2-1-9-25-14/h1-9,17H,10-11H2,(H,20,21)/b8-5+
InChIKeyHXFKPLWVYKOYHJ-VMPITWQZSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
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-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 2424822) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is HXFKPLWVYKOYHJ-VMPITWQZSA-N. The full InChI is InChI=1S/C17H15F2NO4S/c18-17(19)24-13-6-3-12(4-7-13)5-8-16(22)23-11-15(21)20-10-14-2-1-9-25-14/h1-9,17H,10-11H2,(H,20,21)/b8-5+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 367.37 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 2424822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).