ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate

C24H22N2O4S — CID 16521235

IUPACethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H22N2O4S/c1-3-20-13-21(24(28)29-4-2)23(31-20)26-22(27)15-30-19-11-9-18(10-12-19)17-7-5-16(14-25)6-8-17/h5-13H,3-4,15H2,1-2H3,(H,26,27)
InChIKeyXJRMMLDPAHMVQN-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.04
Rot. Bonds8

About ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 16521235) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID16521235
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Nameethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H22N2O4S/c1-3-20-13-21(24(28)29-4-2)23(31-20)26-22(27)15-30-19-11-9-18(10-12-19)17-7-5-16(14-25)6-8-17/h5-13H,3-4,15H2,1-2H3,(H,26,27)
InChIKeyXJRMMLDPAHMVQN-UHFFFAOYSA-N
XLogP5.04
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7763780
ethyl 5-ethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 7696881
5-ethyl-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 28858997
ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 7865151
ethyl 5-ethyl-2-[[2-(2-formyl-4-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8633848
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7818652
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 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
2-[[2-(4-chlorophenoxy)acetyl]amino]-5-ethylthiophene-3-carboxylic acid
CID 28858939
ethyl 2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7765167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 16521235) is ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is XJRMMLDPAHMVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-3-20-13-21(24(28)29-4-2)23(31-20)26-22(27)15-30-19-11-9-18(10-12-19)17-7-5-16(14-25)6-8-17/h5-13H,3-4,15H2,1-2H3,(H,26,27).
What are the key properties of ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 16521235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).