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

C23H21NO5S — CID 43023438

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1)NCC1COc2ccccc2O1
InChIInChI=1S/C23H21NO5S/c25-22(24-12-18-13-27-20-7-3-4-8-21(20)29-18)14-28-23(26)15-30-19-10-9-16-5-1-2-6-17(16)11-19/h1-11,18H,12-15H2,(H,24,25)
InChIKeyFTLPVXMPFULMMA-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.43
Rot. Bonds7

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

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 43023438) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID43023438
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1)NCC1COc2ccccc2O1
InChIInChI=1S/C23H21NO5S/c25-22(24-12-18-13-27-20-7-3-4-8-21(20)29-18)14-28-23(26)15-30-19-10-9-16-5-1-2-6-17(16)11-19/h1-11,18H,12-15H2,(H,24,25)
InChIKeyFTLPVXMPFULMMA-UHFFFAOYSA-N
XLogP3.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4883042
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 55358878
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7433120
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647739
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171468
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7433955
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7432898
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide
CID 2453420
[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-naphthalen-2-ylsulfanylacetate
CID 7795675
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7432771

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (CID 43023438) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is O=C(COC(=O)CSc1ccc2ccccc2c1)NCC1COc2ccccc2O1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is FTLPVXMPFULMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c25-22(24-12-18-13-27-20-7-3-4-8-21(20)29-18)14-28-23(26)15-30-19-10-9-16-5-1-2-6-17(16)11-19/h1-11,18H,12-15H2,(H,24,25).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 423.49 g/mol, XLogP of 3.43, 7 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-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 43023438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).