N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide

C19H18N2O8S2 — CID 137355426

IUPACN-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1csc2c1C(=O)N(C(CS(C)(=O)=O)c1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C19H18N2O8S2/c1-27-6-15(22)20-11-7-30-17-16(11)18(23)21(19(17)24)12(8-31(2,25)26)10-3-4-13-14(5-10)29-9-28-13/h3-5,7,12H,6,8-9H2,1-2H3,(H,20,22)
InChIKeyVOTXSXHEECEZMH-UHFFFAOYSA-N
MW466.49 g/mol
LogP1.44
Rot. Bonds7

About N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide

N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide (PubChem CID 137355426) has the molecular formula C19H18N2O8S2 and a molecular weight of 466.49 g/mol. Its IUPAC name is N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide
PubChem CID137355426
Molecular FormulaC19H18N2O8S2
Molecular Weight466.49 g/mol
Exact Mass466.05
IUPAC NameN-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1csc2c1C(=O)N(C(CS(C)(=O)=O)c1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C19H18N2O8S2/c1-27-6-15(22)20-11-7-30-17-16(11)18(23)21(19(17)24)12(8-31(2,25)26)10-3-4-13-14(5-10)29-9-28-13/h3-5,7,12H,6,8-9H2,1-2H3,(H,20,22)
InChIKeyVOTXSXHEECEZMH-UHFFFAOYSA-N
XLogP1.44
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(dimethylsulfamoyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide;N-[5-[(1R)-2-(dimethylsulfamoyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide;N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]acetamide;N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide
CID 158577947
3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
CID 137355462
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione
CID 137355635
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78908462
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide
CID 18758314
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 84984720
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide (CID 137355426) is N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide is COCC(=O)Nc1csc2c1C(=O)N(C(CS(C)(=O)=O)c1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide?
The InChIKey is VOTXSXHEECEZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O8S2/c1-27-6-15(22)20-11-7-30-17-16(11)18(23)21(19(17)24)12(8-31(2,25)26)10-3-4-13-14(5-10)29-9-28-13/h3-5,7,12H,6,8-9H2,1-2H3,(H,20,22).
What are the key properties of N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide?
N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide has a molecular weight of 466.49 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(1,3-benzodioxol-5-yl)-2-methylsulfonylethyl]-4,6-dioxothieno[2,3-c]pyrrol-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 137355426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).