[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C16H15ClN2O5S — CID 46640717

IUPAC[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCC(OC(=O)CC1C=CS(=O)(=O)C1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H15ClN2O5S/c1-10(24-15(20)6-11-4-5-25(22,23)9-11)16(21)19-13-3-2-12(8-18)14(17)7-13/h2-5,7,10-11H,6,9H2,1H3,(H,19,21)
InChIKeyFWKZZQTWGLOYET-UHFFFAOYSA-N
MW382.83 g/mol
LogP2.03
Rot. Bonds5

About [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 46640717) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID46640717
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCC(OC(=O)CC1C=CS(=O)(=O)C1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H15ClN2O5S/c1-10(24-15(20)6-11-4-5-25(22,23)9-11)16(21)19-13-3-2-12(8-18)14(17)7-13/h2-5,7,10-11H,6,9H2,1H3,(H,19,21)
InChIKeyFWKZZQTWGLOYET-UHFFFAOYSA-N
XLogP2.03
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55442192
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46617467
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46544845
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate
CID 55998131
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977688
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959386
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate
CID 55425089
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958353
(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide
CID 67012255
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 26985754
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
CID 46622117
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 46640717) is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is CC(OC(=O)CC1C=CS(=O)(=O)C1)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is FWKZZQTWGLOYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c1-10(24-15(20)6-11-4-5-25(22,23)9-11)16(21)19-13-3-2-12(8-18)14(17)7-13/h2-5,7,10-11H,6,9H2,1H3,(H,19,21).
What are the key properties of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 382.83 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 46640717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).