ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate

C22H22N2O7S — CID 55307126

IUPACethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C22H22N2O7S/c1-3-15-11-16(22(29)30-4-2)20(32-15)23-17(25)12-31-21(28)13-6-5-7-14(10-13)24-18(26)8-9-19(24)27/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,23,25)
InChIKeyBLQRCOZGNWLVOQ-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.94
Rot. Bonds8

About ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 55307126) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID55307126
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Nameethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C22H22N2O7S/c1-3-15-11-16(22(29)30-4-2)20(32-15)23-17(25)12-31-21(28)13-6-5-7-14(10-13)24-18(26)8-9-19(24)27/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,23,25)
InChIKeyBLQRCOZGNWLVOQ-UHFFFAOYSA-N
XLogP2.94
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-aminobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7781080
ethyl 2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7765167
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
ethyl 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
ethyl 2-[[2-(3-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7764845
ethyl 5-ethyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 7505156
[2-(4-methoxyanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204695
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204692
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808595
[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492892
[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204444
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204721

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate (CID 55307126) is ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is BLQRCOZGNWLVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-3-15-11-16(22(29)30-4-2)20(32-15)23-17(25)12-31-21(28)13-6-5-7-14(10-13)24-18(26)8-9-19(24)27/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 55307126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).