2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide

C9H13N3O4S — CID 114162091

IUPAC2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide
SMILESNC(=O)COCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4S/c10-8(13)5-16-2-1-11-4-7-3-9(12(14)15)17-6-7/h3,6,11H,1-2,4-5H2,(H2,10,13)
InChIKeyALJYIHYRBKSTCM-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.25
Rot. Bonds8

About 2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide

2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide (PubChem CID 114162091) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide
PubChem CID114162091
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide
SMILESNC(=O)COCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4S/c10-8(13)5-16-2-1-11-4-7-3-9(12(14)15)17-6-7/h3,6,11H,1-2,4-5H2,(H2,10,13)
InChIKeyALJYIHYRBKSTCM-UHFFFAOYSA-N
XLogP0.25
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide?
The IUPAC name of 2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide (CID 114162091) is 2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide.
What is the SMILES notation for 2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide?
The canonical SMILES for 2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide is NC(=O)COCCNCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide?
The InChIKey is ALJYIHYRBKSTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c10-8(13)5-16-2-1-11-4-7-3-9(12(14)15)17-6-7/h3,6,11H,1-2,4-5H2,(H2,10,13).
What are the key properties of 2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide?
2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide has a molecular weight of 259.29 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide is sourced from PubChem (CID 114162091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).