ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate

C17H22N2O6S — CID 8673349

IUPACethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCC/C=C/C(=O)OCC(=O)Nc1sc(C(=O)NC)c(C)c1C(=O)OCC
InChIInChI=1S/C17H22N2O6S/c1-5-7-8-12(21)25-9-11(20)19-16-13(17(23)24-6-2)10(3)14(26-16)15(22)18-4/h7-8H,5-6,9H2,1-4H3,(H,18,22)(H,19,20)/b8-7+
InChIKeyQKOYPBRWGROZNU-BQYQJAHWSA-N
MW382.44 g/mol
LogP2.04
Rot. Bonds8

About ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 8673349) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID8673349
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCC/C=C/C(=O)OCC(=O)Nc1sc(C(=O)NC)c(C)c1C(=O)OCC
InChIInChI=1S/C17H22N2O6S/c1-5-7-8-12(21)25-9-11(20)19-16-13(17(23)24-6-2)10(3)14(26-16)15(22)18-4/h7-8H,5-6,9H2,1-4H3,(H,18,22)(H,19,20)/b8-7+
InChIKeyQKOYPBRWGROZNU-BQYQJAHWSA-N
XLogP2.04
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7777856
ethyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2558628
ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 42979671
ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2618032
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5222000
ethyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7818652
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7763825
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 29485146
ethyl 2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2112646
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
diethyl 3-methyl-5-[[2-[3-(5-methylfuran-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 5239045

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 8673349) is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate is CC/C=C/C(=O)OCC(=O)Nc1sc(C(=O)NC)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is QKOYPBRWGROZNU-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-5-7-8-12(21)25-9-11(20)19-16-13(17(23)24-6-2)10(3)14(26-16)15(22)18-4/h7-8H,5-6,9H2,1-4H3,(H,18,22)(H,19,20)/b8-7+.
What are the key properties of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 8673349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).