[2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

C21H19NO4S — CID 2346792

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESCOc1ccccc1NC(=O)COC(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C21H19NO4S/c1-25-19-9-5-4-8-18(19)22-20(23)13-26-21(24)14-27-17-11-10-15-6-2-3-7-16(15)12-17/h2-12H,13-14H2,1H3,(H,22,23)
InChIKeyQJXFJHXZXMMIHD-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.12
Rot. Bonds7

About [2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

[2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 2346792) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID2346792
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESCOc1ccccc1NC(=O)COC(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C21H19NO4S/c1-25-19-9-5-4-8-18(19)22-20(23)13-26-21(24)14-27-17-11-10-15-6-2-3-7-16(15)12-17/h2-12H,13-14H2,1H3,(H,22,23)
InChIKeyQJXFJHXZXMMIHD-UHFFFAOYSA-N
XLogP4.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (CID 2346792) is [2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is COc1ccccc1NC(=O)COC(=O)CSc1ccc2ccccc2c1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is QJXFJHXZXMMIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-25-19-9-5-4-8-18(19)22-20(23)13-26-21(24)14-27-17-11-10-15-6-2-3-7-16(15)12-17/h2-12H,13-14H2,1H3,(H,22,23).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
[2-(2-methoxyanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 381.45 g/mol, XLogP of 4.12, 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-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 2346792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).