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

C17H14F3NO3S — CID 6219339

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCc1cccs1
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)13-4-1-3-12(9-13)6-7-16(23)24-11-15(22)21-10-14-5-2-8-25-14/h1-9H,10-11H2,(H,21,22)/b7-6+
InChIKeyRCKKMPOAZUZMDU-VOTSOKGWSA-N
MW369.36 g/mol
LogP3.64
Rot. Bonds6

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

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 6219339) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID6219339
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCc1cccs1
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)13-4-1-3-12(9-13)6-7-16(23)24-11-15(22)21-10-14-5-2-8-25-14/h1-9H,10-11H2,(H,21,22)/b7-6+
InChIKeyRCKKMPOAZUZMDU-VOTSOKGWSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552529
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2348205
2-(Benzylamino)-2-oxoethyl thiophene-2-carboxylate
CID 2355161
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24980020
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 2508983
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512293
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549089
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516256
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 6217919
2-[(4-Fluorobenzyl)amino]-2-oxoethyl thiophene-2-carboxylate
CID 1084756
[2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 2348330
2-((4-Fluorobenzyl)amino)-2-oxoethyl 3-methylthiophene-2-carboxylate
CID 2502260

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 6219339) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is RCKKMPOAZUZMDU-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c18-17(19,20)13-4-1-3-12(9-13)6-7-16(23)24-11-15(22)21-10-14-5-2-8-25-14/h1-9H,10-11H2,(H,21,22)/b7-6+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 369.36 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 6219339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).