[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C18H19NO3S — CID 8649469

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C18H19NO3S/c1-3-14-7-4-6-13(2)18(14)19-16(20)12-22-17(21)10-9-15-8-5-11-23-15/h4-11H,3,12H2,1-2H3,(H,19,20)/b10-9+
InChIKeyJNLJCCYLTNJSPQ-MDZDMXLPSA-N
MW329.42 g/mol
LogP3.81
Rot. Bonds6

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8649469) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8649469
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C18H19NO3S/c1-3-14-7-4-6-13(2)18(14)19-16(20)12-22-17(21)10-9-15-8-5-11-23-15/h4-11H,3,12H2,1-2H3,(H,19,20)/b10-9+
InChIKeyJNLJCCYLTNJSPQ-MDZDMXLPSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.81
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-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 6219875
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653663
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734796
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957166
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757602
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557408
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356834
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648776
[2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618327

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8649469) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is CCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is JNLJCCYLTNJSPQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-3-14-7-4-6-13(2)18(14)19-16(20)12-22-17(21)10-9-15-8-5-11-23-15/h4-11H,3,12H2,1-2H3,(H,19,20)/b10-9+.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 329.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8649469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).