[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

C20H17NO4S — CID 43030527

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C20H17NO4S/c1-12(22)14-7-9-16(10-8-14)21-19(23)13(2)25-20(24)18-11-15-5-3-4-6-17(15)26-18/h3-11,13H,1-2H3,(H,21,23)
InChIKeyWBFQUMIWTCRMGJ-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.29
Rot. Bonds5

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 43030527) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID43030527
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C20H17NO4S/c1-12(22)14-7-9-16(10-8-14)21-19(23)13(2)25-20(24)18-11-15-5-3-4-6-17(15)26-18/h3-11,13H,1-2H3,(H,21,23)
InChIKeyWBFQUMIWTCRMGJ-UHFFFAOYSA-N
XLogP4.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 43024370
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030538
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030532
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442333
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887319
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7812444
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193579
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490353
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508380
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508432
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625247

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (CID 43030527) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is WBFQUMIWTCRMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-12(22)14-7-9-16(10-8-14)21-19(23)13(2)25-20(24)18-11-15-5-3-4-6-17(15)26-18/h3-11,13H,1-2H3,(H,21,23).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43030527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).