diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate

C21H33NO5S — CID 3123953

IUPACdiethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCCCCCCC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C21H33NO5S/c1-5-8-9-10-11-12-13-14-16(23)22-19-17(20(24)26-6-2)15(4)18(28-19)21(25)27-7-3/h5-14H2,1-4H3,(H,22,23)
InChIKeySLAKPYLIYJYFKL-UHFFFAOYSA-N
MW411.56 g/mol
LogP5.49
Rot. Bonds13

About diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate

diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3123953) has the molecular formula C21H33NO5S and a molecular weight of 411.56 g/mol. Its IUPAC name is diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID3123953
Molecular FormulaC21H33NO5S
Molecular Weight411.56 g/mol
Exact Mass411.21
IUPAC Namediethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCCCCCCC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C21H33NO5S/c1-5-8-9-10-11-12-13-14-16(23)22-19-17(20(24)26-6-2)15(4)18(28-19)21(25)27-7-3/h5-14H2,1-4H3,(H,22,23)
InChIKeySLAKPYLIYJYFKL-UHFFFAOYSA-N
XLogP5.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-(pentanoylamino)thiophene-2-carboxylate
CID 7521382
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4849876
diethyl 5-[[2-[butyl(ethyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7673659
diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19172792
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate (CID 3123953) is diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate is CCCCCCCCCC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC.
What is the InChIKey of diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is SLAKPYLIYJYFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5S/c1-5-8-9-10-11-12-13-14-16(23)22-19-17(20(24)26-6-2)15(4)18(28-19)21(25)27-7-3/h5-14H2,1-4H3,(H,22,23).
What are the key properties of diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 411.56 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3123953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).