ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate

C18H21NO6S — CID 2618032

IUPACethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1sc(C(C)=O)c(C)c1C(=O)OCC
InChIInChI=1S/C18H21NO6S/c1-5-7-8-9-14(22)25-10-13(21)19-17-15(18(23)24-6-2)11(3)16(26-17)12(4)20/h5,7-9H,6,10H2,1-4H3,(H,19,21)/b7-5+,9-8+
InChIKeyPBSOSJCMIWFQDZ-ZIRGRKGMSA-N
MW379.43 g/mol
LogP3.05
Rot. Bonds8

About ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2618032) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2618032
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Nameethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1sc(C(C)=O)c(C)c1C(=O)OCC
InChIInChI=1S/C18H21NO6S/c1-5-7-8-9-14(22)25-10-13(21)19-17-15(18(23)24-6-2)11(3)16(26-17)12(4)20/h5,7-9H,6,10H2,1-4H3,(H,19,21)/b7-5+,9-8+
InChIKeyPBSOSJCMIWFQDZ-ZIRGRKGMSA-N
XLogP3.05
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6386036
ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5222000
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 5-acetyl-2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7775919
ethyl 5-acetyl-4-methyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628944
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8673349
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506323
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 16528471
diethyl 3-methyl-5-[[2-[3-(5-methylfuran-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 5239045
ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2578099
diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6154140

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate (CID 2618032) is ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate is C/C=C/C=C/C(=O)OCC(=O)Nc1sc(C(C)=O)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is PBSOSJCMIWFQDZ-ZIRGRKGMSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-5-7-8-9-14(22)25-10-13(21)19-17-15(18(23)24-6-2)11(3)16(26-17)12(4)20/h5,7-9H,6,10H2,1-4H3,(H,19,21)/b7-5+,9-8+.
What are the key properties of ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2618032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).