[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate

C20H20N2O5S — CID 55448496

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)C(C)Oc2ccc(C#N)cc2)s1
InChIInChI=1S/C20H20N2O5S/c1-13(27-16-5-3-15(11-21)4-6-16)20(25)26-12-18(24)19-8-7-17(28-19)9-10-22-14(2)23/h3-8,13H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyRAHRFAFZITXPQK-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.49
Rot. Bonds9

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate (PubChem CID 55448496) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
PubChem CID55448496
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)C(C)Oc2ccc(C#N)cc2)s1
InChIInChI=1S/C20H20N2O5S/c1-13(27-16-5-3-15(11-21)4-6-16)20(25)26-12-18(24)19-8-7-17(28-19)9-10-22-14(2)23/h3-8,13H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyRAHRFAFZITXPQK-UHFFFAOYSA-N
XLogP2.49
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55448516
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984215
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 24526591
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8510608
4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 27352967
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8510584
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
CID 7984032
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7978117
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 47003917

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate (CID 55448496) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate is CC(=O)NCCc1ccc(C(=O)COC(=O)C(C)Oc2ccc(C#N)cc2)s1.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
The InChIKey is RAHRFAFZITXPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-13(27-16-5-3-15(11-21)4-6-16)20(25)26-12-18(24)19-8-7-17(28-19)9-10-22-14(2)23/h3-8,13H,9-10,12H2,1-2H3,(H,22,23).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate has a molecular weight of 400.46 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 55448496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).