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

C14H15NO6S — CID 43827010

IUPAC2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESCOc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)c(OC)c1
InChIInChI=1S/C14H15NO6S/c1-20-8-3-4-9(10(5-8)21-2)15-12(16)6-11(14(15)19)22-7-13(17)18/h3-5,11H,6-7H2,1-2H3,(H,17,18)
InChIKeyCIAKWORJYUBKIC-UHFFFAOYSA-N
MW325.34 g/mol
LogP1.15
Rot. Bonds6

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

2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 43827010) has the molecular formula C14H15NO6S and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
PubChem CID43827010
Molecular FormulaC14H15NO6S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Name2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESCOc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)c(OC)c1
InChIInChI=1S/C14H15NO6S/c1-20-8-3-4-9(10(5-8)21-2)15-12(16)6-11(14(15)19)22-7-13(17)18/h3-5,11H,6-7H2,1-2H3,(H,17,18)
InChIKeyCIAKWORJYUBKIC-UHFFFAOYSA-N
XLogP1.15
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43843972
2-[(3R)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2242141
2-[(3S)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 2215401
1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2918451
(3S)-1-(2,4-dimethoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1167712
2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 2053267
2-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 27404765
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
(3S)-1-(2,4-dimethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 93235137
2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 51568509
2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 27404835
3-amino-1-(2,4-dimethoxyphenyl)piperidine-2,6-dione
CID 82160067

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (CID 43827010) is 2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is COc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)c(OC)c1.
What is the InChIKey of 2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is CIAKWORJYUBKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6S/c1-20-8-3-4-9(10(5-8)21-2)15-12(16)6-11(14(15)19)22-7-13(17)18/h3-5,11H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 325.34 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 43827010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).