ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate

C20H20N2O5S — CID 1082707

IUPACethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C20H20N2O5S/c1-3-14-11-15(20(26)27-4-2)19(28-14)21-18(25)12-5-7-13(8-6-12)22-16(23)9-10-17(22)24/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,25)
InChIKeyKMLRZPOEMICNOF-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.39
Rot. Bonds6

About ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 1082707) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID1082707
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C20H20N2O5S/c1-3-14-11-15(20(26)27-4-2)19(28-14)21-18(25)12-5-7-13(8-6-12)22-16(23)9-10-17(22)24/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,25)
InChIKeyKMLRZPOEMICNOF-UHFFFAOYSA-N
XLogP3.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate (CID 1082707) is ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is KMLRZPOEMICNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-14-11-15(20(26)27-4-2)19(28-14)21-18(25)12-5-7-13(8-6-12)22-16(23)9-10-17(22)24/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,25).
What are the key properties of ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 1082707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).