[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate

C22H21NO4S — CID 46629577

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CSc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H21NO4S/c1-15(22(25)23-18-8-10-19(26-2)11-9-18)27-21(24)14-28-20-12-7-16-5-3-4-6-17(16)13-20/h3-13,15H,14H2,1-2H3,(H,23,25)
InChIKeyCYFQKNIWKGGJEW-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.51
Rot. Bonds7

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 46629577) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID46629577
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CSc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H21NO4S/c1-15(22(25)23-18-8-10-19(26-2)11-9-18)27-21(24)14-28-20-12-7-16-5-3-4-6-17(16)13-20/h3-13,15H,14H2,1-2H3,(H,23,25)
InChIKeyCYFQKNIWKGGJEW-UHFFFAOYSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548776
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795730
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999030
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549887
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999004
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946053
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550179
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795760
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999028
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-naphthalen-2-yloxyacetate
CID 8821299
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550531

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate (CID 46629577) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate is COc1ccc(NC(=O)C(C)OC(=O)CSc2ccc3ccccc3c2)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is CYFQKNIWKGGJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-15(22(25)23-18-8-10-19(26-2)11-9-18)27-21(24)14-28-20-12-7-16-5-3-4-6-17(16)13-20/h3-13,15H,14H2,1-2H3,(H,23,25).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 395.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 46629577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).