ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C23H26N2O7S — CID 51724113

IUPACethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)sc(C)c1CC
InChIInChI=1S/C23H26N2O7S/c1-4-14-11(3)33-20(19(14)23(30)31-5-2)24-15(26)10-32-16(27)9-25-21(28)17-12-6-7-13(8-12)18(17)22(25)29/h6-7,12-13,17-18H,4-5,8-10H2,1-3H3,(H,24,26)/t12-,13+,17-,18+
InChIKeyWNYWGNUZWBOEIO-WVMBZCLNSA-N
MW474.54 g/mol
LogP2.08
Rot. Bonds8

About ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 51724113) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID51724113
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Nameethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)sc(C)c1CC
InChIInChI=1S/C23H26N2O7S/c1-4-14-11(3)33-20(19(14)23(30)31-5-2)24-15(26)10-32-16(27)9-25-21(28)17-12-6-7-13(8-12)18(17)22(25)29/h6-7,12-13,17-18H,4-5,8-10H2,1-3H3,(H,24,26)/t12-,13+,17-,18+
InChIKeyWNYWGNUZWBOEIO-WVMBZCLNSA-N
XLogP2.08
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 98283156
ethyl 2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 23306650
ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 21175983
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 124646863
ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3968904
ethyl 2-[[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3319911
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98641122
ethyl 4-ethyl-5-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3999257
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 11937487
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7703410

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 51724113) is ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)sc(C)c1CC.
What is the InChIKey of ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is WNYWGNUZWBOEIO-WVMBZCLNSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-4-14-11(3)33-20(19(14)23(30)31-5-2)24-15(26)10-32-16(27)9-25-21(28)17-12-6-7-13(8-12)18(17)22(25)29/h6-7,12-13,17-18H,4-5,8-10H2,1-3H3,(H,24,26)/t12-,13+,17-,18+.
What are the key properties of ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 51724113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).