ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate

C21H22FNO5S — CID 7786042

IUPACethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2cccc(F)c2)sc(CC)c1C
InChIInChI=1S/C21H22FNO5S/c1-4-16-13(3)19(21(26)27-5-2)20(29-16)23-17(24)12-28-18(25)10-9-14-7-6-8-15(22)11-14/h6-11H,4-5,12H2,1-3H3,(H,23,24)/b10-9+
InChIKeyUIYZJCGOSHHTTG-MDZDMXLPSA-N
MW419.47 g/mol
LogP4.13
Rot. Bonds8

About ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 7786042) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID7786042
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Nameethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2cccc(F)c2)sc(CC)c1C
InChIInChI=1S/C21H22FNO5S/c1-4-16-13(3)19(21(26)27-5-2)20(29-16)23-17(24)12-28-18(25)10-9-14-7-6-8-15(22)11-14/h6-11H,4-5,12H2,1-3H3,(H,23,24)/b10-9+
InChIKeyUIYZJCGOSHHTTG-MDZDMXLPSA-N
XLogP4.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 16528471
ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5029291
ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 3667094
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
ethyl 4-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2429244
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021285
ethyl 5-[2-[3-(3-fluorophenyl)prop-2-enoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4207086
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224
4-O-ethyl 2-O-(2-methylpropyl) 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563975
ethyl 2-[[2-(3-acetamidophenoxy)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 7698351
ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7767187
ethyl 5-ethyl-4-methyl-2-[[2-(thiophene-2-carbonyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8631421

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate (CID 7786042) is ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2cccc(F)c2)sc(CC)c1C.
What is the InChIKey of ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is UIYZJCGOSHHTTG-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-4-16-13(3)19(21(26)27-5-2)20(29-16)23-17(24)12-28-18(25)10-9-14-7-6-8-15(22)11-14/h6-11H,4-5,12H2,1-3H3,(H,23,24)/b10-9+.
What are the key properties of ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 7786042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).