[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C20H16Cl2N2O4S — CID 23932001

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIInChI=1S/C20H16Cl2N2O4S/c1-10(19(26)24-14-6-4-13(5-7-14)23-11(2)25)28-20(27)18-17(22)15-8-3-12(21)9-16(15)29-18/h3-10H,1-2H3,(H,23,25)(H,24,26)
InChIKeyHVBOHLWCVRLLBY-UHFFFAOYSA-N
MW451.33 g/mol
LogP5.35
Rot. Bonds5

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 23932001) has the molecular formula C20H16Cl2N2O4S and a molecular weight of 451.33 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID23932001
Molecular FormulaC20H16Cl2N2O4S
Molecular Weight451.33 g/mol
Exact Mass450.02
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIInChI=1S/C20H16Cl2N2O4S/c1-10(19(26)24-14-6-4-13(5-7-14)23-11(2)25)28-20(27)18-17(22)15-8-3-12(21)9-16(15)29-18/h3-10H,1-2H3,(H,23,25)(H,24,26)
InChIKeyHVBOHLWCVRLLBY-UHFFFAOYSA-N
XLogP5.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 7824921
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 46617448
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7812444
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 16528492
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 16529198
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824754
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761706
[(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2568555
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8762646
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666160
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2464494

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 23932001) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is HVBOHLWCVRLLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S/c1-10(19(26)24-14-6-4-13(5-7-14)23-11(2)25)28-20(27)18-17(22)15-8-3-12(21)9-16(15)29-18/h3-10H,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 451.33 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23932001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).