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

C16H17NO5S — CID 2437658

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCOc1ccc(NC(=O)COC(=O)Cc2ccsc2)c(OC)c1
InChIInChI=1S/C16H17NO5S/c1-20-12-3-4-13(14(8-12)21-2)17-15(18)9-22-16(19)7-11-5-6-23-10-11/h3-6,8,10H,7,9H2,1-2H3,(H,17,18)
InChIKeyDOLFGVCVXMJVAJ-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.49
Rot. Bonds7

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

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2437658) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2437658
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCOc1ccc(NC(=O)COC(=O)Cc2ccsc2)c(OC)c1
InChIInChI=1S/C16H17NO5S/c1-20-12-3-4-13(14(8-12)21-2)17-15(18)9-22-16(19)7-11-5-6-23-10-11/h3-6,8,10H,7,9H2,1-2H3,(H,17,18)
InChIKeyDOLFGVCVXMJVAJ-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-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2437658) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is COc1ccc(NC(=O)COC(=O)Cc2ccsc2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is DOLFGVCVXMJVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-20-12-3-4-13(14(8-12)21-2)17-15(18)9-22-16(19)7-11-5-6-23-10-11/h3-6,8,10H,7,9H2,1-2H3,(H,17,18).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-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-(2,4-dimethoxyanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2437658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).