ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C19H25NO5S — CID 7779066

IUPACethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1scc(CC(C)C)c1C(=O)OCC
InChIInChI=1S/C19H25NO5S/c1-5-7-8-9-16(22)25-11-15(21)20-18-17(19(23)24-6-2)14(12-26-18)10-13(3)4/h5,7-9,12-13H,6,10-11H2,1-4H3,(H,20,21)/b7-5+,9-8+
InChIKeyVLRDCAOCWRZFHB-ZIRGRKGMSA-N
MW379.48 g/mol
LogP3.74
Rot. Bonds9

About ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 7779066) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID7779066
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Nameethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1scc(CC(C)C)c1C(=O)OCC
InChIInChI=1S/C19H25NO5S/c1-5-7-8-9-16(22)25-11-15(21)20-18-17(19(23)24-6-2)14(12-26-18)10-13(3)4/h5,7-9,12-13H,6,10-11H2,1-4H3,(H,20,21)/b7-5+,9-8+
InChIKeyVLRDCAOCWRZFHB-ZIRGRKGMSA-N
XLogP3.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)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-(2-methylpropyl)-2-[[2-(4-oxopentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8613426
ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 3265462
ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7890647
ethyl 2-[[2-[2-(4-hydroxyphenyl)acetyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 8671953
ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 16520818
ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 24590679
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776327
ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 4025513
ethyl 2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 33376887
ethyl 2-[[2-(3-cyclopentylpropanoyloxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7751534
ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2618032
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 7779066) is ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is C/C=C/C=C/C(=O)OCC(=O)Nc1scc(CC(C)C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is VLRDCAOCWRZFHB-ZIRGRKGMSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-5-7-8-9-16(22)25-11-15(21)20-18-17(19(23)24-6-2)14(12-26-18)10-13(3)4/h5,7-9,12-13H,6,10-11H2,1-4H3,(H,20,21)/b7-5+,9-8+.
What are the key properties of ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 7779066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).