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

C16H17NO5S — CID 23939527

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESCOc1ccc(NC(=O)COC(=O)Cc2cccs2)cc1OC
InChIInChI=1S/C16H17NO5S/c1-20-13-6-5-11(8-14(13)21-2)17-15(18)10-22-16(19)9-12-4-3-7-23-12/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyUKPKWKGPHAMWPH-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.49
Rot. Bonds7

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

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate (PubChem CID 23939527) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
PubChem CID23939527
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESCOc1ccc(NC(=O)COC(=O)Cc2cccs2)cc1OC
InChIInChI=1S/C16H17NO5S/c1-20-13-6-5-11(8-14(13)21-2)17-15(18)10-22-16(19)9-12-4-3-7-23-12/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyUKPKWKGPHAMWPH-UHFFFAOYSA-N
XLogP2.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate (CID 23939527) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate is COc1ccc(NC(=O)COC(=O)Cc2cccs2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate?
The InChIKey is UKPKWKGPHAMWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-20-13-6-5-11(8-14(13)21-2)17-15(18)10-22-16(19)9-12-4-3-7-23-12/h3-8H,9-10H2,1-2H3,(H,17,18).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate has a molecular weight of 335.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 23939527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).