ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C18H26N2O4S — CID 75404687

IUPACethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(=O)N2CCCCCCC2)sc(C)c1C
InChIInChI=1S/C18H26N2O4S/c1-4-24-18(23)14-12(2)13(3)25-16(14)19-15(21)17(22)20-10-8-6-5-7-9-11-20/h4-11H2,1-3H3,(H,19,21)
InChIKeyGCESUCUAUKSFJO-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.27
Rot. Bonds3

About ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 75404687) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID75404687
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Nameethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(=O)N2CCCCCCC2)sc(C)c1C
InChIInChI=1S/C18H26N2O4S/c1-4-24-18(23)14-12(2)13(3)25-16(14)19-15(21)17(22)20-10-8-6-5-7-9-11-20/h4-11H2,1-3H3,(H,19,21)
InChIKeyGCESUCUAUKSFJO-UHFFFAOYSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 31899538
ethyl 1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 42885610
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 17064171
ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 51933764
ethyl 2-(butanoylamino)-4-methyl-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17062357
ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654282
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
ethyl 2-[(2-cyclobutylacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 103714168
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 39882327
ethyl 4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylate
CID 903505

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 75404687) is ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)N2CCCCCCC2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GCESUCUAUKSFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-4-24-18(23)14-12(2)13(3)25-16(14)19-15(21)17(22)20-10-8-6-5-7-9-11-20/h4-11H2,1-3H3,(H,19,21).
What are the key properties of ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 366.48 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 75404687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).