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

C16H14FNO3S — CID 2552529

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)NCc1cccs1
InChIInChI=1S/C16H14FNO3S/c17-13-6-3-12(4-7-13)5-8-16(20)21-11-15(19)18-10-14-2-1-9-22-14/h1-9H,10-11H2,(H,18,19)/b8-5+
InChIKeyPFAQPXZXEQDCIG-VMPITWQZSA-N
MW319.36 g/mol
LogP2.76
Rot. Bonds6

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

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2552529) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2552529
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)NCc1cccs1
InChIInChI=1S/C16H14FNO3S/c17-13-6-3-12(4-7-13)5-8-16(20)21-11-15(19)18-10-14-2-1-9-22-14/h1-9H,10-11H2,(H,18,19)/b8-5+
InChIKeyPFAQPXZXEQDCIG-VMPITWQZSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.76
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] 2,6-difluorobenzoate
CID 2481084
2-(Benzylamino)-2-oxoethyl 3-methylthiophene-2-carboxylate
CID 3266695
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 8630918
[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-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 2571522
[1-(Benzylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 3220264
Thiophene-2-carboxylic acid 1-(4-fluoro-benzylcarbamoyl)-2-methyl-propyl ester
CID 3220265

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2552529) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)cc1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is PFAQPXZXEQDCIG-VMPITWQZSA-N. The full InChI is InChI=1S/C16H14FNO3S/c17-13-6-3-12(4-7-13)5-8-16(20)21-11-15(19)18-10-14-2-1-9-22-14/h1-9H,10-11H2,(H,18,19)/b8-5+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 2.76, 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-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2552529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).