3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide

C11H11N3O3S — CID 71670433

IUPAC3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide
SMILESNC(=O)N1C(=O)CC(Sc2cccc(N)c2)C1=O
InChIInChI=1S/C11H11N3O3S/c12-6-2-1-3-7(4-6)18-8-5-9(15)14(10(8)16)11(13)17/h1-4,8H,5,12H2,(H2,13,17)
InChIKeyGDCSIUXUEUYWEQ-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.57
Rot. Bonds2

About 3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide

3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide (PubChem CID 71670433) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide
PubChem CID71670433
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide
SMILESNC(=O)N1C(=O)CC(Sc2cccc(N)c2)C1=O
InChIInChI=1S/C11H11N3O3S/c12-6-2-1-3-7(4-6)18-8-5-9(15)14(10(8)16)11(13)17/h1-4,8H,5,12H2,(H2,13,17)
InChIKeyGDCSIUXUEUYWEQ-UHFFFAOYSA-N
XLogP0.57
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide?
The IUPAC name of 3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide (CID 71670433) is 3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide?
The canonical SMILES for 3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide is NC(=O)N1C(=O)CC(Sc2cccc(N)c2)C1=O.
What is the InChIKey of 3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide?
The InChIKey is GDCSIUXUEUYWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c12-6-2-1-3-7(4-6)18-8-5-9(15)14(10(8)16)11(13)17/h1-4,8H,5,12H2,(H2,13,17).
What are the key properties of 3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide?
3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide has a molecular weight of 265.29 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidine-1-carboxamide is sourced from PubChem (CID 71670433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).