4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate

C17H25NO6S — CID 28694173

IUPAC4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
SMILESCCCCC(=O)Nc1sc(C(=O)OCCOC)c(C)c1C(=O)OCC
InChIInChI=1S/C17H25NO6S/c1-5-7-8-12(19)18-15-13(16(20)23-6-2)11(3)14(25-15)17(21)24-10-9-22-4/h5-10H2,1-4H3,(H,18,19)
InChIKeyIHZPNQWPCYASMB-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.17
Rot. Bonds10

About 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 28694173) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
PubChem CID28694173
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Name4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
SMILESCCCCC(=O)Nc1sc(C(=O)OCCOC)c(C)c1C(=O)OCC
InChIInChI=1S/C17H25NO6S/c1-5-7-8-12(19)18-15-13(16(20)23-6-2)11(3)14(25-15)17(21)24-10-9-22-4/h5-10H2,1-4H3,(H,18,19)
InChIKeyIHZPNQWPCYASMB-UHFFFAOYSA-N
XLogP3.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-(pentanoylamino)thiophene-2-carboxylate
CID 7521382
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate
CID 28694305
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19172792
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
4-O-ethyl 2-O-(2-methoxyethyl) 5-(3-indol-1-ylpropanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 84563545
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

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate (CID 28694173) is 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate is CCCCC(=O)Nc1sc(C(=O)OCCOC)c(C)c1C(=O)OCC.
What is the InChIKey of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is IHZPNQWPCYASMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-5-7-8-12(19)18-15-13(16(20)23-6-2)11(3)14(25-15)17(21)24-10-9-22-4/h5-10H2,1-4H3,(H,18,19).
What are the key properties of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 28694173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).