[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate

C27H20N2O3S — CID 4845878

IUPAC[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC(OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C27H20N2O3S/c1-18(26(30)29-22-15-14-19-8-2-3-9-20(19)16-22)32-27(31)23-11-5-7-13-25(23)33-24-12-6-4-10-21(24)17-28/h2-16,18H,1H3,(H,29,30)
InChIKeyZPQYZBKDVBZEHV-UHFFFAOYSA-N
MW452.54 g/mol
LogP6.05
Rot. Bonds6

About [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 4845878) has the molecular formula C27H20N2O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID4845878
Molecular FormulaC27H20N2O3S
Molecular Weight452.54 g/mol
Exact Mass452.12
IUPAC Name[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC(OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C27H20N2O3S/c1-18(26(30)29-22-15-14-19-8-2-3-9-20(19)16-22)32-27(31)23-11-5-7-13-25(23)33-24-12-6-4-10-21(24)17-28/h2-16,18H,1H3,(H,29,30)
InChIKeyZPQYZBKDVBZEHV-UHFFFAOYSA-N
XLogP6.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4842408
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526512
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951566
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815234
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927219
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972159
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507813
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861185
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966531
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522074
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522056
(2S)-2-(4-cyanophenoxy)-N-naphthalen-2-ylpropanamide
CID 9412867

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 4845878) is [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate is CC(OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is ZPQYZBKDVBZEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O3S/c1-18(26(30)29-22-15-14-19-8-2-3-9-20(19)16-22)32-27(31)23-11-5-7-13-25(23)33-24-12-6-4-10-21(24)17-28/h2-16,18H,1H3,(H,29,30).
What are the key properties of [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 452.54 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 4845878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).