3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide

C13H21N3O4S — CID 70794467

IUPAC3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCN1C(=O)CC(SCCNC(C)=O)C1=O
InChIInChI=1S/C13H21N3O4S/c1-3-14-11(18)4-6-16-12(19)8-10(13(16)20)21-7-5-15-9(2)17/h10H,3-8H2,1-2H3,(H,14,18)(H,15,17)
InChIKeyNWLKSFSFKPXXMN-UHFFFAOYSA-N
MW315.40 g/mol
LogP-0.49
Rot. Bonds8

About 3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide

3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide (PubChem CID 70794467) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide
PubChem CID70794467
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCN1C(=O)CC(SCCNC(C)=O)C1=O
InChIInChI=1S/C13H21N3O4S/c1-3-14-11(18)4-6-16-12(19)8-10(13(16)20)21-7-5-15-9(2)17/h10H,3-8H2,1-2H3,(H,14,18)(H,15,17)
InChIKeyNWLKSFSFKPXXMN-UHFFFAOYSA-N
XLogP-0.49
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide?
The IUPAC name of 3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide (CID 70794467) is 3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide is CCNC(=O)CCN1C(=O)CC(SCCNC(C)=O)C1=O.
What is the InChIKey of 3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide?
The InChIKey is NWLKSFSFKPXXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-14-11(18)4-6-16-12(19)8-10(13(16)20)21-7-5-15-9(2)17/h10H,3-8H2,1-2H3,(H,14,18)(H,15,17).
What are the key properties of 3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide?
3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide has a molecular weight of 315.40 g/mol, XLogP of -0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-ethylpropanamide is sourced from PubChem (CID 70794467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).