ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate

C22H26N2O5S — CID 24583392

IUPACethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)Nc2sc(CC)cc2C(=O)OCC)cc1
InChIInChI=1S/C22H26N2O5S/c1-4-17-13-18(22(27)29-6-3)21(30-17)24-19(25)14-23-16-10-7-15(8-11-16)9-12-20(26)28-5-2/h7-13,23H,4-6,14H2,1-3H3,(H,24,25)/b12-9+
InChIKeyNGADONBGXDVIQI-FMIVXFBMSA-N
MW430.53 g/mol
LogP4.11
Rot. Bonds10

About ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 24583392) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID24583392
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nameethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)Nc2sc(CC)cc2C(=O)OCC)cc1
InChIInChI=1S/C22H26N2O5S/c1-4-17-13-18(22(27)29-6-3)21(30-17)24-19(25)14-23-16-10-7-15(8-11-16)9-12-20(26)28-5-2/h7-13,23H,4-6,14H2,1-3H3,(H,24,25)/b12-9+
InChIKeyNGADONBGXDVIQI-FMIVXFBMSA-N
XLogP4.11
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7767187
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 5-ethyl-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7852209
ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 51282462
ethyl 2-[[2-(5-acetamido-2-methoxyanilino)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 24583306
ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 18283317
ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate
CID 107907877
ethyl 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 33168367
ethyl 5-ethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylate
CID 114875722
ethyl 5-ethyl-2-[3-(ethylamino)propanoylamino]thiophene-3-carboxylate
CID 62834986
ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7860663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 24583392) is ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)/C=C/c1ccc(NCC(=O)Nc2sc(CC)cc2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is NGADONBGXDVIQI-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-4-17-13-18(22(27)29-6-3)21(30-17)24-19(25)14-23-16-10-7-15(8-11-16)9-12-20(26)28-5-2/h7-13,23H,4-6,14H2,1-3H3,(H,24,25)/b12-9+.
What are the key properties of ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 24583392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).