ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate

C13H17NO5S — CID 3631957

IUPACethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)C(=O)Nc1sc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C13H17NO5S/c1-5-18-12(16)9-7(3)8(4)20-11(9)14-10(15)13(17)19-6-2/h5-6H2,1-4H3,(H,14,15)
InChIKeyKZVAEMALTLSDOC-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3631957) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3631957
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)C(=O)Nc1sc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C13H17NO5S/c1-5-18-12(16)9-7(3)8(4)20-11(9)14-10(15)13(17)19-6-2/h5-6H2,1-4H3,(H,14,15)
InChIKeyKZVAEMALTLSDOC-UHFFFAOYSA-N
XLogP2.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylate
CID 903505
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 107002319
ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 75404687
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 97305660
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 3481646
methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate
CID 54676132
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 652693
ethyl 2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 107569334

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 3631957) is ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)C(=O)Nc1sc(C)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KZVAEMALTLSDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-5-18-12(16)9-7(3)8(4)20-11(9)14-10(15)13(17)19-6-2/h5-6H2,1-4H3,(H,14,15).
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3631957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).