[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate

C18H19NO3S — CID 2391381

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccs2)c(C)c1
InChIInChI=1S/C18H19NO3S/c1-12-9-13(2)18(14(3)10-12)19-16(20)11-22-17(21)7-6-15-5-4-8-23-15/h4-10H,11H2,1-3H3,(H,19,20)/b7-6+
InChIKeyBRIVXWQOYPQSNB-VOTSOKGWSA-N
MW329.42 g/mol
LogP3.87
Rot. Bonds5

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2391381) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2391381
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccs2)c(C)c1
InChIInChI=1S/C18H19NO3S/c1-12-9-13(2)18(14(3)10-12)19-16(20)11-22-17(21)7-6-15-5-4-8-23-15/h4-10H,11H2,1-3H3,(H,19,20)/b7-6+
InChIKeyBRIVXWQOYPQSNB-VOTSOKGWSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.87
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-[(2,6-Dimethylphenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2091944
[2-(2-Methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2336809
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2338102
2-Oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl thiophen-3-ylacetate
CID 2354782
2-Oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl thiophen-2-ylacetate
CID 7799302
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649435
Thiophene-2-carboxylic acid (4-ethyl-phenylcarbamoyl)-methyl ester
CID 724429
Thiophene-2-carboxylic acid (2-ethyl-phenylcarbamoyl)-methyl ester
CID 724994
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2341362
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648199
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2488930
[2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 1409946

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2391381) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccs2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is BRIVXWQOYPQSNB-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-9-13(2)18(14(3)10-12)19-16(20)11-22-17(21)7-6-15-5-4-8-23-15/h4-10H,11H2,1-3H3,(H,19,20)/b7-6+.
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 329.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2391381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).