[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

C21H16BrNO5S — CID 2347117

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1Br)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16BrNO5S/c22-21-15-4-2-1-3-13(15)5-8-18(21)29-11-20(25)26-10-19(24)23-14-6-7-16-17(9-14)28-12-27-16/h1-9H,10-12H2,(H,23,24)
InChIKeyWPTWPFFNBHZXDH-UHFFFAOYSA-N
MW474.33 g/mol
LogP4.61
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (PubChem CID 2347117) has the molecular formula C21H16BrNO5S and a molecular weight of 474.33 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
PubChem CID2347117
Molecular FormulaC21H16BrNO5S
Molecular Weight474.33 g/mol
Exact Mass472.99
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1Br)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16BrNO5S/c22-21-15-4-2-1-3-13(15)5-8-18(21)29-11-20(25)26-10-19(24)23-14-6-7-16-17(9-14)28-12-27-16/h1-9H,10-12H2,(H,23,24)
InChIKeyWPTWPFFNBHZXDH-UHFFFAOYSA-N
XLogP4.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (CID 2347117) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is O=C(COC(=O)CSc1ccc2ccccc2c1Br)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The InChIKey is WPTWPFFNBHZXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO5S/c22-21-15-4-2-1-3-13(15)5-8-18(21)29-11-20(25)26-10-19(24)23-14-6-7-16-17(9-14)28-12-27-16/h1-9H,10-12H2,(H,23,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate has a molecular weight of 474.33 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is sourced from PubChem (CID 2347117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).