[2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C18H21NO3S — CID 7837716

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1sccc1C
InChIInChI=1S/C18H21NO3S/c1-4-13-7-6-8-14(5-2)16(13)19-15(20)11-22-18(21)17-12(3)9-10-23-17/h6-10H,4-5,11H2,1-3H3,(H,19,20)
InChIKeyZCLOLDPXIYGPAB-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.98
Rot. Bonds6

About [2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 7837716) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID7837716
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1sccc1C
InChIInChI=1S/C18H21NO3S/c1-4-13-7-6-8-14(5-2)16(13)19-15(20)11-22-18(21)17-12(3)9-10-23-17/h6-10H,4-5,11H2,1-3H3,(H,19,20)
InChIKeyZCLOLDPXIYGPAB-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate
CID 2351108
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835033
[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835066
[2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 7747216
[2-(3-chloroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502493
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008807
[2-(2,6-diethylanilino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617601
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983325
[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3266695
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 7837716) is [2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is CCc1cccc(CC)c1NC(=O)COC(=O)c1sccc1C.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is ZCLOLDPXIYGPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-4-13-7-6-8-14(5-2)16(13)19-15(20)11-22-18(21)17-12(3)9-10-23-17/h6-10H,4-5,11H2,1-3H3,(H,19,20).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).