ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate

C15H18N2O6S — CID 16561606

IUPACethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H18N2O6S/c1-2-21-14(19)9-24-8-13(18)17-15(20)16-10-3-4-11-12(7-10)23-6-5-22-11/h3-4,7H,2,5-6,8-9H2,1H3,(H2,16,17,18,20)
InChIKeyFAVACRZFPOHCAO-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.40
Rot. Bonds6

About ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate (PubChem CID 16561606) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate
PubChem CID16561606
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Nameethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H18N2O6S/c1-2-21-14(19)9-24-8-13(18)17-15(20)16-10-3-4-11-12(7-10)23-6-5-22-11/h3-4,7H,2,5-6,8-9H2,1H3,(H2,16,17,18,20)
InChIKeyFAVACRZFPOHCAO-UHFFFAOYSA-N
XLogP1.40
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 31848144
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773095
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethoxyamino)acetamide
CID 60702748
2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide
CID 35431659
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584668
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549068
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403489
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2517351
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525047
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 27151553
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 4790672
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623241

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate (CID 16561606) is ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate?
The InChIKey is FAVACRZFPOHCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-2-21-14(19)9-24-8-13(18)17-15(20)16-10-3-4-11-12(7-10)23-6-5-22-11/h3-4,7H,2,5-6,8-9H2,1H3,(H2,16,17,18,20).
What are the key properties of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate has a molecular weight of 354.38 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 16561606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).