ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate

C16H18N2O5S — CID 43860550

IUPACethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESCCOC(=O)CSC1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C16H18N2O5S/c1-3-23-15(21)9-24-13-8-14(20)18(16(13)22)12-6-4-11(5-7-12)17-10(2)19/h4-7,13H,3,8-9H2,1-2H3,(H,17,19)
InChIKeyGWXONFDFDGUAMV-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.57
Rot. Bonds6

About ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate

ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (PubChem CID 43860550) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
PubChem CID43860550
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Nameethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESCCOC(=O)CSC1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C16H18N2O5S/c1-3-23-15(21)9-24-13-8-14(20)18(16(13)22)12-6-4-11(5-7-12)17-10(2)19/h4-7,13H,3,8-9H2,1-2H3,(H,17,19)
InChIKeyGWXONFDFDGUAMV-UHFFFAOYSA-N
XLogP1.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (CID 43860550) is ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is CCOC(=O)CSC1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The InChIKey is GWXONFDFDGUAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-3-23-15(21)9-24-13-8-14(20)18(16(13)22)12-6-4-11(5-7-12)17-10(2)19/h4-7,13H,3,8-9H2,1-2H3,(H,17,19).
What are the key properties of ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate has a molecular weight of 350.40 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 43860550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).