ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate

C13H14N2O5S — CID 177378743

IUPACethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O
InChIInChI=1S/C13H14N2O5S/c1-2-20-10(16)8-15-12(18)11(17)14(13(15)19)6-5-9-4-3-7-21-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyYNTRBHWBILKYST-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.64
Rot. Bonds6

About ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate

ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate (PubChem CID 177378743) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate
PubChem CID177378743
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Nameethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O
InChIInChI=1S/C13H14N2O5S/c1-2-20-10(16)8-15-12(18)11(17)14(13(15)19)6-5-9-4-3-7-21-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyYNTRBHWBILKYST-UHFFFAOYSA-N
XLogP0.64
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(Thiophen-2-yl)ethyl]imidazolidine-2,4,5-trione
CID 4962430
Ethyl 2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetate
CID 177378742
1-(Morpholin-4-ylmethyl)-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione
CID 9193321
2-(3,5-dimethylmorpholin-4-yl)-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 72040720
2-[2,4,5-Trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetic acid
CID 21480801
[Ethoxycarbonyl-(2-thiophen-2-yl-ethyl)-amino]acetic acid ethyl ester
CID 66934051
ethyl 2-[(4Z)-2-methylidene-5-oxo-4-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
CID 123728499
Methyl 2-[ethoxycarbonyl(2-thiophen-2-ylethyl)amino]acetate
CID 132175145
Ethyl 2-[[2-[2-(5-methylthiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
CID 3856407
Methyl 2-[2,5-dioxo-4-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
CID 4045724
Ethyl 2-[(2-thiophen-2-yl-1,3-thiazolidine-3-carbonyl)amino]acetate
CID 4058065
Ethyl 2-[[2-(5-methylthiophen-2-yl)-1,3-thiazolidine-3-carbonyl]amino]acetate
CID 4182968

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate (CID 177378743) is ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate is CCOC(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O.
What is the InChIKey of ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate?
The InChIKey is YNTRBHWBILKYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-2-20-10(16)8-15-12(18)11(17)14(13(15)19)6-5-9-4-3-7-21-9/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate?
ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate has a molecular weight of 310.33 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4,5-trioxo-3-(2-thiophen-2-ylethyl)imidazolidin-1-yl]acetate is sourced from PubChem (CID 177378743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).