[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate

C17H19NO3S — CID 2354782

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate
SMILESCc1cc(C)c(NC(=O)COC(=O)Cc2ccsc2)c(C)c1
InChIInChI=1S/C17H19NO3S/c1-11-6-12(2)17(13(3)7-11)18-15(19)9-21-16(20)8-14-4-5-22-10-14/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyBEBQQBLFAGSKOM-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.40
Rot. Bonds5

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate (PubChem CID 2354782) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate
PubChem CID2354782
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate
SMILESCc1cc(C)c(NC(=O)COC(=O)Cc2ccsc2)c(C)c1
InChIInChI=1S/C17H19NO3S/c1-11-6-12(2)17(13(3)7-11)18-15(19)9-21-16(20)8-14-4-5-22-10-14/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyBEBQQBLFAGSKOM-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(phenylamino)ethyl thiophen-3-ylacetate
CID 2338161
2-{[4-(Acetylamino)phenyl]amino}-2-oxoethyl thiophen-2-ylacetate
CID 2379693
2-Oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl thiophen-2-ylacetate
CID 7799302
Thiophene-2-carboxylic acid (4-ethyl-phenylcarbamoyl)-methyl ester
CID 724429
Thiophene-2-carboxylic acid (2-ethyl-phenylcarbamoyl)-methyl ester
CID 724994
2-[(3-Fluorophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2082796
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2355399
2-[(4-Acetylphenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2370607
[2-(2,5-Dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2464147

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate (CID 2354782) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate is Cc1cc(C)c(NC(=O)COC(=O)Cc2ccsc2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate?
The InChIKey is BEBQQBLFAGSKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11-6-12(2)17(13(3)7-11)18-15(19)9-21-16(20)8-14-4-5-22-10-14/h4-7,10H,8-9H2,1-3H3,(H,18,19).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-thiophen-3-ylacetate has a molecular weight of 317.41 g/mol, XLogP of 3.40, 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] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2354782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).