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

C16H17NO3S — CID 2129084

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCc1ccc(NC(=O)COC(=O)Cc2ccsc2)c(C)c1
InChIInChI=1S/C16H17NO3S/c1-11-3-4-14(12(2)7-11)17-15(18)9-20-16(19)8-13-5-6-21-10-13/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeyAWMAXOREGAJSPT-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.09
Rot. Bonds5

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

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2129084) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2129084
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCc1ccc(NC(=O)COC(=O)Cc2ccsc2)c(C)c1
InChIInChI=1S/C16H17NO3S/c1-11-3-4-14(12(2)7-11)17-15(18)9-20-16(19)8-13-5-6-21-10-13/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeyAWMAXOREGAJSPT-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2129084) is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is AWMAXOREGAJSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-3-4-14(12(2)7-11)17-15(18)9-20-16(19)8-13-5-6-21-10-13/h3-7,10H,8-9H2,1-2H3,(H,17,18).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 303.38 g/mol, XLogP of 3.09, 5 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] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2129084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).