2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

C14H15NO5S — CID 2827725

IUPAC2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESCCOc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)cc1
InChIInChI=1S/C14H15NO5S/c1-2-20-10-5-3-9(4-6-10)15-12(16)7-11(14(15)19)21-8-13(17)18/h3-6,11H,2,7-8H2,1H3,(H,17,18)
InChIKeyQLJQVISKFYAQIK-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.53
Rot. Bonds6

About 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 2827725) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
PubChem CID2827725
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESCCOc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)cc1
InChIInChI=1S/C14H15NO5S/c1-2-20-10-5-3-9(4-6-10)15-12(16)7-11(14(15)19)21-8-13(17)18/h3-6,11H,2,7-8H2,1H3,(H,17,18)
InChIKeyQLJQVISKFYAQIK-UHFFFAOYSA-N
XLogP1.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methoxyphenyl)-2,5-pyrrolidinedione
CID 345843
3-(p-Ethoxyphenyl)-rhodanine
CID 98711
4-[(4-Ethoxyphenyl)amino]-4-oxobutanoic acid
CID 307455
Ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate
CID 650071
4-(4-Methoxyphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
CID 753453
CID 2872840
CID 2872840
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(4-methoxyphenyl)acetamide
CID 2892994
(4-Acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 661448
[4-(2,5-Dioxopyrrolidin-1-yl)phenyl] acetate
CID 817953
[4-(2,5-Dioxopyrrolidin-1-yl)phenyl] 2-methylprop-2-enoate
CID 764987
1-(p-Anisyl)-2-thiosuccinimide
CID 77827
2-[2-(4-Ethoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 864359

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (CID 2827725) is 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is CCOc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is QLJQVISKFYAQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-2-20-10-5-3-9(4-6-10)15-12(16)7-11(14(15)19)21-8-13(17)18/h3-6,11H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 309.34 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 2827725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).