ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate

C21H25N3O6S — CID 46660647

IUPACethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)CNC(=O)NCc1ccccc1
InChIInChI=1S/C21H25N3O6S/c1-3-15-10-16(20(27)29-4-2)19(31-15)24-17(25)13-30-18(26)12-23-21(28)22-11-14-8-6-5-7-9-14/h5-10H,3-4,11-13H2,1-2H3,(H,24,25)(H2,22,23,28)
InChIKeyFJSGLTILVHXWOX-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.47
Rot. Bonds10

About ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 46660647) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID46660647
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Nameethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)CNC(=O)NCc1ccccc1
InChIInChI=1S/C21H25N3O6S/c1-3-15-10-16(20(27)29-4-2)19(31-15)24-17(25)13-30-18(26)12-23-21(28)22-11-14-8-6-5-7-9-14/h5-10H,3-4,11-13H2,1-2H3,(H,24,25)(H2,22,23,28)
InChIKeyFJSGLTILVHXWOX-UHFFFAOYSA-N
XLogP2.47
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-ethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 7696881
ethyl 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 8587247
[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492892
ethyl 2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7765167
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 5-benzyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 46094993
ethyl 2-[[2-(4-aminobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7781080
ethyl 5-ethyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 7505156
ethyl 5-ethyl-2-[[2-[2-(furan-2-carbonylamino)-2-phenylacetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 55547524
ethyl 5-ethyl-2-(ethylcarbamoylamino)thiophene-3-carboxylate
CID 43404906
ethyl 5-ethyl-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7852209

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate (CID 46660647) is ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)CNC(=O)NCc1ccccc1.
What is the InChIKey of ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is FJSGLTILVHXWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-3-15-10-16(20(27)29-4-2)19(31-15)24-17(25)13-30-18(26)12-23-21(28)22-11-14-8-6-5-7-9-14/h5-10H,3-4,11-13H2,1-2H3,(H,24,25)(H2,22,23,28).
What are the key properties of ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 46660647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).