ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate

C20H25N3O6S — CID 55546453

IUPACethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C20H25N3O6S/c1-3-13-10-14(19(27)29-4-2)16(30-13)21-15(24)11-22-17(25)18(26)23(20(22)28)12-8-6-5-7-9-12/h10,12H,3-9,11H2,1-2H3,(H,21,24)
InChIKeyNBHFDKSHOAVZSB-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.55
Rot. Bonds7

About ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 55546453) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID55546453
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Nameethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C20H25N3O6S/c1-3-13-10-14(19(27)29-4-2)16(30-13)21-15(24)11-22-17(25)18(26)23(20(22)28)12-8-6-5-7-9-12/h10,12H,3-9,11H2,1-2H3,(H,21,24)
InChIKeyNBHFDKSHOAVZSB-UHFFFAOYSA-N
XLogP2.55
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-cyclopentylacetyl)amino]-5-ethylthiophene-3-carboxylate
CID 60629911
ethyl 5-ethyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate
CID 7265172
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 5-ethyl-2-[[2-[4-(2-methylpropanoylamino)piperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55739030
ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496186
ethyl 2-(cyclobutylcarbamoylamino)-5-ethylthiophene-3-carboxylate
CID 116658706
ethyl 5-ethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylate
CID 114875722
ethyl 2-[(2-aminocyclopentanecarbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 64822095
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17282588
ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 7800605
2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 34602255
ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 7180652

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 55546453) is ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is NBHFDKSHOAVZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-3-13-10-14(19(27)29-4-2)16(30-13)21-15(24)11-22-17(25)18(26)23(20(22)28)12-8-6-5-7-9-12/h10,12H,3-9,11H2,1-2H3,(H,21,24).
What are the key properties of ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 55546453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).