[2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

C21H18BrNO4S — CID 2362015

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESCOc1ccccc1NC(=O)COC(=O)CSc1ccc2ccccc2c1Br
InChIInChI=1S/C21H18BrNO4S/c1-26-17-9-5-4-8-16(17)23-19(24)12-27-20(25)13-28-18-11-10-14-6-2-3-7-15(14)21(18)22/h2-11H,12-13H2,1H3,(H,23,24)
InChIKeySTFYLJMLCGKNCZ-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.88
Rot. Bonds7

About [2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

[2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (PubChem CID 2362015) has the molecular formula C21H18BrNO4S and a molecular weight of 460.35 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
PubChem CID2362015
Molecular FormulaC21H18BrNO4S
Molecular Weight460.35 g/mol
Exact Mass459.01
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESCOc1ccccc1NC(=O)COC(=O)CSc1ccc2ccccc2c1Br
InChIInChI=1S/C21H18BrNO4S/c1-26-17-9-5-4-8-16(17)23-19(24)12-27-20(25)13-28-18-11-10-14-6-2-3-7-15(14)21(18)22/h2-11H,12-13H2,1H3,(H,23,24)
InChIKeySTFYLJMLCGKNCZ-UHFFFAOYSA-N
XLogP4.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (CID 2362015) is [2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is COc1ccccc1NC(=O)COC(=O)CSc1ccc2ccccc2c1Br.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The InChIKey is STFYLJMLCGKNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4S/c1-26-17-9-5-4-8-16(17)23-19(24)12-27-20(25)13-28-18-11-10-14-6-2-3-7-15(14)21(18)22/h2-11H,12-13H2,1H3,(H,23,24).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
[2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate has a molecular weight of 460.35 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is sourced from PubChem (CID 2362015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).