[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate

C20H21NO5S — CID 7773095

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H21NO5S/c1-14-2-4-15(5-3-14)12-27-13-20(23)26-11-19(22)21-16-6-7-17-18(10-16)25-9-8-24-17/h2-7,10H,8-9,11-13H2,1H3,(H,21,22)
InChIKeyIDOXIWPVZLTKTH-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.18
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate (PubChem CID 7773095) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
PubChem CID7773095
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H21NO5S/c1-14-2-4-15(5-3-14)12-27-13-20(23)26-11-19(22)21-16-6-7-17-18(10-16)25-9-8-24-17/h2-7,10H,8-9,11-13H2,1H3,(H,21,22)
InChIKeyIDOXIWPVZLTKTH-UHFFFAOYSA-N
XLogP3.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate with MolForge

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773353
[2-(4-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 55310798
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525047
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549068
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773460
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355001
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957355
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773366
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]sulfanylacetate
CID 16561606

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate (CID 7773095) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate is Cc1ccc(CSCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The InChIKey is IDOXIWPVZLTKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-14-2-4-15(5-3-14)12-27-13-20(23)26-11-19(22)21-16-6-7-17-18(10-16)25-9-8-24-17/h2-7,10H,8-9,11-13H2,1H3,(H,21,22).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate has a molecular weight of 387.46 g/mol, XLogP of 3.18, 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-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 7773095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).