[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate

C17H16ClFN2O4S — CID 55484876

IUPAC[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate
SMILESCC(NC(=O)c1cccs1)C(=O)OC(C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H16ClFN2O4S/c1-9(20-16(23)14-4-3-7-26-14)17(24)25-10(2)15(22)21-13-6-5-11(18)8-12(13)19/h3-10H,1-2H3,(H,20,23)(H,21,22)
InChIKeyFBXYCLFFGIESES-UHFFFAOYSA-N
MW398.84 g/mol
LogP3.23
Rot. Bonds6

About [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate

[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate (PubChem CID 55484876) has the molecular formula C17H16ClFN2O4S and a molecular weight of 398.84 g/mol. Its IUPAC name is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate
PubChem CID55484876
Molecular FormulaC17H16ClFN2O4S
Molecular Weight398.84 g/mol
Exact Mass398.05
IUPAC Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate
SMILESCC(NC(=O)c1cccs1)C(=O)OC(C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H16ClFN2O4S/c1-9(20-16(23)14-4-3-7-26-14)17(24)25-10(2)15(22)21-13-6-5-11(18)8-12(13)19/h3-10H,1-2H3,(H,20,23)(H,21,22)
InChIKeyFBXYCLFFGIESES-UHFFFAOYSA-N
XLogP3.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999279
N-[1-(4-chloro-2-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 55345705
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 4266823
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484499
N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195159
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 7808033
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55937037
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8738121
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 55374936
N-[1-(2-chloroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46756505
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885510

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate (CID 55484876) is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate is CC(NC(=O)c1cccs1)C(=O)OC(C)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is FBXYCLFFGIESES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4S/c1-9(20-16(23)14-4-3-7-26-14)17(24)25-10(2)15(22)21-13-6-5-11(18)8-12(13)19/h3-10H,1-2H3,(H,20,23)(H,21,22).
What are the key properties of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate?
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 398.84 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 55484876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).