ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate

C19H19NO5S — CID 7698941

IUPACethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESC/C=C/C(=O)OCC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC
InChIInChI=1S/C19H19NO5S/c1-3-8-17(22)25-12-16(21)20-14-11-15(13-9-6-5-7-10-13)26-18(14)19(23)24-4-2/h3,5-11H,4,12H2,1-2H3,(H,20,21)/b8-3+
InChIKeyZVLQCLRQWSWCEF-FPYGCLRLSA-N
MW373.43 g/mol
LogP3.65
Rot. Bonds7

About ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate

ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 7698941) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID7698941
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Nameethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESC/C=C/C(=O)OCC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC
InChIInChI=1S/C19H19NO5S/c1-3-8-17(22)25-12-16(21)20-14-11-15(13-9-6-5-7-10-13)26-18(14)19(23)24-4-2/h3,5-11H,4,12H2,1-2H3,(H,20,21)/b8-3+
InChIKeyZVLQCLRQWSWCEF-FPYGCLRLSA-N
XLogP3.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.65
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

2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732
ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2103912
ethyl 5-phenyl-3-[[2-[2-[(2-phenylacetyl)amino]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 30195276
ethyl 5-phenyl-3-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]thiophene-2-carboxylate
CID 18267403
ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate
CID 3915508
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509025
ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 4857796
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 30394191
ethyl 3-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 41139431
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-5-phenylthiophene-2-carboxylate
CID 2654063

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate (CID 7698941) is ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate is C/C=C/C(=O)OCC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC.
What is the InChIKey of ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is ZVLQCLRQWSWCEF-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-3-8-17(22)25-12-16(21)20-14-11-15(13-9-6-5-7-10-13)26-18(14)19(23)24-4-2/h3,5-11H,4,12H2,1-2H3,(H,20,21)/b8-3+.
What are the key properties of ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 7698941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).