3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide

C9H13N3O4S — CID 88563217

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NCCNOS
InChIInChI=1S/C9H13N3O4S/c13-7(10-4-5-11-16-17)3-6-12-8(14)1-2-9(12)15/h1-2,11,17H,3-6H2,(H,10,13)
InChIKeyWGUZANUZFLFNDY-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.22
Rot. Bonds7

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide (PubChem CID 88563217) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide
PubChem CID88563217
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NCCNOS
InChIInChI=1S/C9H13N3O4S/c13-7(10-4-5-11-16-17)3-6-12-8(14)1-2-9(12)15/h1-2,11,17H,3-6H2,(H,10,13)
InChIKeyWGUZANUZFLFNDY-UHFFFAOYSA-N
XLogP-1.22
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride
CID 144854244
3-(2,5-dioxopyrrol-1-yl)-N-[2-(methoxyamino)ethyl]propanamide
CID 20710717
3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide
CID 20755662
N-(3-acetamidopropyl)-2-(2,5-dioxopyrrol-1-yl)acetamide
CID 21042088
3-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]propanamide
CID 21135495
3-(2,5-dioxopyrrol-1-yl)-N-ethylpropanamide
CID 21299486
3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide
CID 21299489
N-(2-amino-2-oxoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 21299691
3-(2,5-dioxopyrrol-1-yl)-N-[2-(ethoxyamino)ethyl]propanamide
CID 23526539
N-[2-(aminomethoxyamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 23526547
3-(2,5-dioxopyrrol-1-yl)-N-[2-(hydroxyamino)ethyl]propanamide
CID 23558129
N-(2-azidoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 44155660

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide (CID 88563217) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide is O=C(CCN1C(=O)C=CC1=O)NCCNOS.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide?
The InChIKey is WGUZANUZFLFNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c13-7(10-4-5-11-16-17)3-6-12-8(14)1-2-9(12)15/h1-2,11,17H,3-6H2,(H,10,13).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide has a molecular weight of 259.29 g/mol, XLogP of -1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide is sourced from PubChem (CID 88563217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).