[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate

C23H19NO5S — CID 4159737

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate
SMILESO=C(COC(=O)C(Sc1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19NO5S/c25-21(24-17-11-12-19-20(13-17)29-15-28-19)14-27-23(26)22(16-7-3-1-4-8-16)30-18-9-5-2-6-10-18/h1-13,22H,14-15H2,(H,24,25)
InChIKeyMGXLSEOYBFWKFT-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.43
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate (PubChem CID 4159737) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate
PubChem CID4159737
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate
SMILESO=C(COC(=O)C(Sc1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19NO5S/c25-21(24-17-11-12-19-20(13-17)29-15-28-19)14-27-23(26)22(16-7-3-1-4-8-16)30-18-9-5-2-6-10-18/h1-13,22H,14-15H2,(H,24,25)
InChIKeyMGXLSEOYBFWKFT-UHFFFAOYSA-N
XLogP4.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2364063
[2-(3-fluoroanilino)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 7842743
4-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897269
1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 2957968
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132896
(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 8896524
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617233
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525047
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523990
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate (CID 4159737) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate is O=C(COC(=O)C(Sc1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate?
The InChIKey is MGXLSEOYBFWKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5S/c25-21(24-17-11-12-19-20(13-17)29-15-28-19)14-27-23(26)22(16-7-3-1-4-8-16)30-18-9-5-2-6-10-18/h1-13,22H,14-15H2,(H,24,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate has a molecular weight of 421.47 g/mol, XLogP of 4.43, 7 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-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 4159737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).