ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H24N2O5S — CID 7669857

IUPACethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CO/N=C\c2ccc(OCC)cc2)sc(C)c1C
InChIInChI=1S/C20H24N2O5S/c1-5-25-16-9-7-15(8-10-16)11-21-27-12-17(23)22-19-18(20(24)26-6-2)13(3)14(4)28-19/h7-11H,5-6,12H2,1-4H3,(H,22,23)/b21-11-
InChIKeySEGYVAYZLDWSTJ-NHDPSOOVSA-N
MW404.49 g/mol
LogP3.93
Rot. Bonds9

About ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7669857) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7669857
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nameethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CO/N=C\c2ccc(OCC)cc2)sc(C)c1C
InChIInChI=1S/C20H24N2O5S/c1-5-25-16-9-7-15(8-10-16)11-21-27-12-17(23)22-19-18(20(24)26-6-2)13(3)14(4)28-19/h7-11H,5-6,12H2,1-4H3,(H,22,23)/b21-11-
InChIKeySEGYVAYZLDWSTJ-NHDPSOOVSA-N
XLogP3.93
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23410335
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8719684
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692626
N-(4-ethoxyphenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705393
ethyl 2-[[2-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7704027
ethyl 4,5-dimethyl-2-[[2-(4-propanoylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8604745
4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19180816
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 74267714
ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
ethyl 2-[[2-[(2R)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7821473
ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1186008

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 7669857) is ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CO/N=C\c2ccc(OCC)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is SEGYVAYZLDWSTJ-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-5-25-16-9-7-15(8-10-16)11-21-27-12-17(23)22-19-18(20(24)26-6-2)13(3)14(4)28-19/h7-11H,5-6,12H2,1-4H3,(H,22,23)/b21-11-.
What are the key properties of ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7669857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).