[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate

C21H19NO3S — CID 33279450

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
SMILESCSc1cccc(NC(=O)COC(=O)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C21H19NO3S/c1-26-19-8-4-7-18(13-19)22-20(23)14-25-21(24)12-15-9-10-16-5-2-3-6-17(16)11-15/h2-11,13H,12,14H2,1H3,(H,22,23)
InChIKeyBVOBXTXOJZJZFK-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.29
Rot. Bonds6

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate (PubChem CID 33279450) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
PubChem CID33279450
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
SMILESCSc1cccc(NC(=O)COC(=O)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C21H19NO3S/c1-26-19-8-4-7-18(13-19)22-20(23)14-25-21(24)12-15-9-10-16-5-2-3-6-17(16)11-15/h2-11,13H,12,14H2,1H3,(H,22,23)
InChIKeyBVOBXTXOJZJZFK-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904878
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828719
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608400
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284197
N-[3-[(2-methoxyacetyl)amino]phenyl]-2-naphthalen-2-ylacetamide
CID 46671357
[2-(4-cyanoanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828754
[2-(carbamoylamino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828580
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489990
[2-(3-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589788
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573563
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 31837897

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate (CID 33279450) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate is CSc1cccc(NC(=O)COC(=O)Cc2ccc3ccccc3c2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
The InChIKey is BVOBXTXOJZJZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-26-19-8-4-7-18(13-19)22-20(23)14-25-21(24)12-15-9-10-16-5-2-3-6-17(16)11-15/h2-11,13H,12,14H2,1H3,(H,22,23).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate has a molecular weight of 365.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate is sourced from PubChem (CID 33279450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).