[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C25H26N2O5S — CID 4856117

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-5-31-20-14-10-9-13-19(20)27-23(29)22(18-11-7-6-8-12-18)32-25(30)21-15(2)16(3)33-24(21)26-17(4)28/h6-14,22H,5H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyRYUKLQJHCUBKRE-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.26
Rot. Bonds8

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4856117) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID4856117
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-5-31-20-14-10-9-13-19(20)27-23(29)22(18-11-7-6-8-12-18)32-25(30)21-15(2)16(3)33-24(21)26-17(4)28/h6-14,22H,5H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyRYUKLQJHCUBKRE-UHFFFAOYSA-N
XLogP5.26
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2675381
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55768909
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981819
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 55318659
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 2504162
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7587707
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 4004793
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate
CID 3259841
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2390960
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911995

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 4856117) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CCOc1ccccc1NC(=O)C(OC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is RYUKLQJHCUBKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-5-31-20-14-10-9-13-19(20)27-23(29)22(18-11-7-6-8-12-18)32-25(30)21-15(2)16(3)33-24(21)26-17(4)28/h6-14,22H,5H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4856117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).