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

C17H19NO5S — CID 8529441

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCc2cccs2)c(OC)c1
InChIInChI=1S/C17H19NO5S/c1-21-12-5-7-14(15(10-12)22-2)18-16(19)11-23-17(20)8-6-13-4-3-9-24-13/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,18,19)
InChIKeyXTERSAQJKLLRIB-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.88
Rot. Bonds8

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

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate (PubChem CID 8529441) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
PubChem CID8529441
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCc2cccs2)c(OC)c1
InChIInChI=1S/C17H19NO5S/c1-21-12-5-7-14(15(10-12)22-2)18-16(19)11-23-17(20)8-6-13-4-3-9-24-13/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,18,19)
InChIKeyXTERSAQJKLLRIB-UHFFFAOYSA-N
XLogP2.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962482
[2-(2,4-dimethoxyanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
CID 7406588
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529533
N-(2-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 17423672
N'-(2,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 3220610
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523284
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827506
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 2600352
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,4-dimethoxybenzoate
CID 7604434
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23849455
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840796
[2-(2-ethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962812

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate (CID 8529441) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate is COc1ccc(NC(=O)COC(=O)CCc2cccs2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate?
The InChIKey is XTERSAQJKLLRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-21-12-5-7-14(15(10-12)22-2)18-16(19)11-23-17(20)8-6-13-4-3-9-24-13/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate has a molecular weight of 349.41 g/mol, XLogP of 2.88, 8 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] 3-thiophen-2-ylpropanoate is sourced from PubChem (CID 8529441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).