3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione

C20H21N3O5S2 — CID 55481016

IUPAC3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)NC(C)(c4cccs4)C3=O)ccc21
InChIInChI=1S/C20H21N3O5S2/c1-3-30(27,28)23-9-8-13-11-14(6-7-15(13)23)16(24)12-22-18(25)20(2,21-19(22)26)17-5-4-10-29-17/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,26)
InChIKeyASUUWWYGJIICMY-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.11
Rot. Bonds6

About 3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione

3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione (PubChem CID 55481016) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
PubChem CID55481016
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)NC(C)(c4cccs4)C3=O)ccc21
InChIInChI=1S/C20H21N3O5S2/c1-3-30(27,28)23-9-8-13-11-14(6-7-15(13)23)16(24)12-22-18(25)20(2,21-19(22)26)17-5-4-10-29-17/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,26)
InChIKeyASUUWWYGJIICMY-UHFFFAOYSA-N
XLogP2.11
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione (CID 55481016) is 3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione is CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)NC(C)(c4cccs4)C3=O)ccc21.
What is the InChIKey of 3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione?
The InChIKey is ASUUWWYGJIICMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-3-30(27,28)23-9-8-13-11-14(6-7-15(13)23)16(24)12-22-18(25)20(2,21-19(22)26)17-5-4-10-29-17/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,26).
What are the key properties of 3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione?
3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione has a molecular weight of 447.54 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 55481016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).