[2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate

C17H19NO3S — CID 8610928

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2ccsc2)c(C)c1
InChIInChI=1S/C17H19NO3S/c1-12-3-5-15(13(2)9-12)18-16(19)10-21-17(20)6-4-14-7-8-22-11-14/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,18,19)
InChIKeyVUHSOXTVOZWDOR-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.48
Rot. Bonds6

About [2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate

[2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate (PubChem CID 8610928) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
PubChem CID8610928
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2ccsc2)c(C)c1
InChIInChI=1S/C17H19NO3S/c1-12-3-5-15(13(2)9-12)18-16(19)10-21-17(20)6-4-14-7-8-22-11-14/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,18,19)
InChIKeyVUHSOXTVOZWDOR-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate
CID 8654333
[2-(4-acetamidoanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8611109
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871146
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610869
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-thiophen-3-ylpropanoate
CID 30060515
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8631061
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610634
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8611161
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8631052
ethyl 2-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8611343

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate (CID 8610928) is [2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate is Cc1ccc(NC(=O)COC(=O)CCc2ccsc2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The InChIKey is VUHSOXTVOZWDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12-3-5-15(13(2)9-12)18-16(19)10-21-17(20)6-4-14-7-8-22-11-14/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,18,19).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate has a molecular weight of 317.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8610928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).