[2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C17H17NO4S — CID 7648305

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C17H17NO4S/c1-10-8-15(12(3)23-10)17(21)22-9-16(20)18-14-6-4-13(5-7-14)11(2)19/h4-8H,9H2,1-3H3,(H,18,20)
InChIKeyUZTFOHWXXNGBTJ-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.36
Rot. Bonds5

About [2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 7648305) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID7648305
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C17H17NO4S/c1-10-8-15(12(3)23-10)17(21)22-9-16(20)18-14-6-4-13(5-7-14)11(2)19/h4-8H,9H2,1-3H3,(H,18,20)
InChIKeyUZTFOHWXXNGBTJ-UHFFFAOYSA-N
XLogP3.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648672
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7594118
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648215
[2-(4-acetylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578372
ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7400180
[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877942
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620514
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 18197384
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877926
[2-(4-acetylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2427007

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 7648305) is [2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is CC(=O)c1ccc(NC(=O)COC(=O)c2cc(C)sc2C)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is UZTFOHWXXNGBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-10-8-15(12(3)23-10)17(21)22-9-16(20)18-14-6-4-13(5-7-14)11(2)19/h4-8H,9H2,1-3H3,(H,18,20).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7648305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).