2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate

C19H18N2O7S — CID 2006765

IUPAC2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC)c(N2C(=O)C[C@@H](N(O)c3ccccc3)C2=O)s1
InChIInChI=1S/C19H18N2O7S/c1-3-28-19(25)14-9-12(18(24)27-2)17(29-14)20-15(22)10-13(16(20)23)21(26)11-7-5-4-6-8-11/h4-9,13,26H,3,10H2,1-2H3/t13-/m1/s1
InChIKeyPSEBZKVKYNDCFJ-CYBMUJFWSA-N
MW418.43 g/mol
LogP2.24
Rot. Bonds6

About 2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate (PubChem CID 2006765) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate
PubChem CID2006765
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Name2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC)c(N2C(=O)C[C@@H](N(O)c3ccccc3)C2=O)s1
InChIInChI=1S/C19H18N2O7S/c1-3-28-19(25)14-9-12(18(24)27-2)17(29-14)20-15(22)10-13(16(20)23)21(26)11-7-5-4-6-8-11/h4-9,13,26H,3,10H2,1-2H3/t13-/m1/s1
InChIKeyPSEBZKVKYNDCFJ-CYBMUJFWSA-N
XLogP2.24
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-ethoxyphenyl)-3-(N-hydroxyanilino)pyrrolidine-2,5-dione
CID 930931
(3R)-1-(2-ethoxyphenyl)-3-(N-hydroxyanilino)pyrrolidine-2,5-dione
CID 732451
1-(2,6-dimethylphenyl)-3-(N-hydroxyanilino)pyrrolidine-2,5-dione
CID 662096
3-(N-hydroxyanilino)-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 662103
(3S)-1-(4-fluorophenyl)-3-(N-hydroxyanilino)pyrrolidine-2,5-dione
CID 931022
methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate
CID 23309923
ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate
CID 954109
ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23998883
ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
CID 4590585
ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate
CID 23971125
ethyl 4-[3-[benzyl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774627
ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774432

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate (CID 2006765) is 2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate is CCOC(=O)c1cc(C(=O)OC)c(N2C(=O)C[C@@H](N(O)c3ccccc3)C2=O)s1.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate?
The InChIKey is PSEBZKVKYNDCFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18N2O7S/c1-3-28-19(25)14-9-12(18(24)27-2)17(29-14)20-15(22)10-13(16(20)23)21(26)11-7-5-4-6-8-11/h4-9,13,26H,3,10H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate has a molecular weight of 418.43 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 5-[(3R)-3-(N-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2006765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).