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

C10H13N3O3S2 — CID 20755662

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NCCNC1SS1
InChIInChI=1S/C10H13N3O3S2/c14-7(11-4-5-12-10-17-18-10)3-6-13-8(15)1-2-9(13)16/h1-2,10,12H,3-6H2,(H,11,14)
InChIKeyRQEZNIHFJSJYLU-UHFFFAOYSA-N
MW287.37 g/mol
LogP-0.31
Rot. Bonds7

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

3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide (PubChem CID 20755662) has the molecular formula C10H13N3O3S2 and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide
PubChem CID20755662
Molecular FormulaC10H13N3O3S2
Molecular Weight287.37 g/mol
Exact Mass287.04
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NCCNC1SS1
InChIInChI=1S/C10H13N3O3S2/c14-7(11-4-5-12-10-17-18-10)3-6-13-8(15)1-2-9(13)16/h1-2,10,12H,3-6H2,(H,11,14)
InChIKeyRQEZNIHFJSJYLU-UHFFFAOYSA-N
XLogP-0.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride
CID 144854244
3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide
CID 20755667
3-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]propanamide
CID 21135495
N-(2-amino-2-oxoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 21299691
N-(2-azidoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 44155660
N-(2-Aminoethyl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamide
CID 51341002
3-(2,5-dioxopyrrol-1-yl)-N-(thiophosphorosomethyl)propanamide
CID 58932747
N-(3-aminodithiiran-3-yl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 58932750
3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide
CID 58932752
3-(2,5-dioxopyrrol-1-yl)-N-(3-hydroxydithiiran-3-yl)propanamide
CID 58932756
N-[2-[(3-aminodithiiran-3-yl)oxyamino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 58932760
N-(2-acetamidoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 59992622

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide (CID 20755662) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide is O=C(CCN1C(=O)C=CC1=O)NCCNC1SS1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide?
The InChIKey is RQEZNIHFJSJYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S2/c14-7(11-4-5-12-10-17-18-10)3-6-13-8(15)1-2-9(13)16/h1-2,10,12H,3-6H2,(H,11,14).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[2-(dithiiran-3-ylamino)ethyl]propanamide has a molecular weight of 287.37 g/mol, XLogP of -0.31, 7 rotatable bonds, 2 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-(dithiiran-3-ylamino)ethyl]propanamide is sourced from PubChem (CID 20755662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).