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

C23H37NO5S — CID 3349042

IUPACdiethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCCCCCCCCC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C23H37NO5S/c1-5-8-9-10-11-12-13-14-15-16-18(25)24-21-19(22(26)28-6-2)17(4)20(30-21)23(27)29-7-3/h5-16H2,1-4H3,(H,24,25)
InChIKeyAXYSJLKFYFWVNW-UHFFFAOYSA-N
MW439.62 g/mol
LogP6.27
Rot. Bonds15

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

diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3349042) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID3349042
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Namediethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCCCCCCCCC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C23H37NO5S/c1-5-8-9-10-11-12-13-14-15-16-18(25)24-21-19(22(26)28-6-2)17(4)20(30-21)23(27)29-7-3/h5-16H2,1-4H3,(H,24,25)
InChIKeyAXYSJLKFYFWVNW-UHFFFAOYSA-N
XLogP6.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 56.27
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-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
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-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate (CID 3349042) is diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate is CCCCCCCCCCCC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC.
What is the InChIKey of diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is AXYSJLKFYFWVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-5-8-9-10-11-12-13-14-15-16-18(25)24-21-19(22(26)28-6-2)17(4)20(30-21)23(27)29-7-3/h5-16H2,1-4H3,(H,24,25).
What are the key properties of diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 439.62 g/mol, XLogP of 6.27, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3349042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).