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

C13H14N2O3SSe — CID 166156325

IUPACN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide
SMILESO=C(CCC1=CC=CS[Se]1)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H14N2O3SSe/c16-11(4-3-10-2-1-9-19-20-10)14-7-8-15-12(17)5-6-13(15)18/h1-2,5-6,9H,3-4,7-8H2,(H,14,16)
InChIKeySCTIKMDWTDMYAA-UHFFFAOYSA-N
MW357.29 g/mol
LogP0.57
Rot. Bonds6

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

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide (PubChem CID 166156325) has the molecular formula C13H14N2O3SSe and a molecular weight of 357.29 g/mol. Its IUPAC name is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide
PubChem CID166156325
Molecular FormulaC13H14N2O3SSe
Molecular Weight357.29 g/mol
Exact Mass357.99
IUPAC NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide
SMILESO=C(CCC1=CC=CS[Se]1)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H14N2O3SSe/c16-11(4-3-10-2-1-9-19-20-10)14-7-8-15-12(17)5-6-13(15)18/h1-2,5-6,9H,3-4,7-8H2,(H,14,16)
InChIKeySCTIKMDWTDMYAA-UHFFFAOYSA-N
XLogP0.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminooxy-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide
CID 53250845
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-selenophen-2-ylpropanamide
CID 166156326
N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 51341002
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-5-oxopentan-2-yl]sulfinyl-4-methylpentanamide
CID 159317108
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 175739456
2-(chloroamino)oxy-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide
CID 88941444
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
CID 123560915
CID 123560915
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-methylpropanamide
CID 118088116
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl hydrogen carbonate
CID 134600059
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide?
The IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide (CID 166156325) is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide.
What is the SMILES notation for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide?
The canonical SMILES for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide is O=C(CCC1=CC=CS[Se]1)NCCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide?
The InChIKey is SCTIKMDWTDMYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3SSe/c16-11(4-3-10-2-1-9-19-20-10)14-7-8-15-12(17)5-6-13(15)18/h1-2,5-6,9H,3-4,7-8H2,(H,14,16).
What are the key properties of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide?
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide has a molecular weight of 357.29 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(thiaselenin-3-yl)propanamide is sourced from PubChem (CID 166156325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).