[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

C22H19NO5S — CID 7795675

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19NO5S/c24-21(23-17-6-8-19-20(12-17)27-10-9-26-19)13-28-22(25)14-29-18-7-5-15-3-1-2-4-16(15)11-18/h1-8,11-12H,9-10,13-14H2,(H,23,24)
InChIKeyXKGBHDSHAABVPL-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.88
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 7795675) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID7795675
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19NO5S/c24-21(23-17-6-8-19-20(12-17)27-10-9-26-19)13-28-22(25)14-29-18-7-5-15-3-1-2-4-16(15)11-18/h1-8,11-12H,9-10,13-14H2,(H,23,24)
InChIKeyXKGBHDSHAABVPL-UHFFFAOYSA-N
XLogP3.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872009
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549068
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525047
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871992
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355001
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7990688
[2-(2-fluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872021
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525065
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650866
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821915
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786473
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773095

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (CID 7795675) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is O=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is XKGBHDSHAABVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c24-21(23-17-6-8-19-20(12-17)27-10-9-26-19)13-28-22(25)14-29-18-7-5-15-3-1-2-4-16(15)11-18/h1-8,11-12H,9-10,13-14H2,(H,23,24).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 409.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 7795675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).