ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate

C17H23NO5S — CID 16528471

IUPACethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C=C(C)C)sc(CC)c1C
InChIInChI=1S/C17H23NO5S/c1-6-12-11(5)15(17(21)22-7-2)16(24-12)18-13(19)9-23-14(20)8-10(3)4/h8H,6-7,9H2,1-5H3,(H,18,19)
InChIKeyJDAQXYCXWXINJB-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.24
Rot. Bonds7

About ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate (PubChem CID 16528471) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate
PubChem CID16528471
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Nameethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C=C(C)C)sc(CC)c1C
InChIInChI=1S/C17H23NO5S/c1-6-12-11(5)15(17(21)22-7-2)16(24-12)18-13(19)9-23-14(20)8-10(3)4/h8H,6-7,9H2,1-5H3,(H,18,19)
InChIKeyJDAQXYCXWXINJB-UHFFFAOYSA-N
XLogP3.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7786042
ethyl 5-ethyl-4-methyl-2-[[2-(thiophene-2-carbonyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8631421
ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5222000
ethyl 5-ethyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7840496
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772093
ethyl 2-[[2-(3-acetamidophenoxy)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 7698351
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413764
ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2618032
ethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 7819597
ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2619442
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956476
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238838

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate (CID 16528471) is ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C=C(C)C)sc(CC)c1C.
What is the InChIKey of ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is JDAQXYCXWXINJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-6-12-11(5)15(17(21)22-7-2)16(24-12)18-13(19)9-23-14(20)8-10(3)4/h8H,6-7,9H2,1-5H3,(H,18,19).
What are the key properties of ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 16528471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).