6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione

C13H11N3O2S — CID 43464020

IUPAC6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESNC(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1cccs1
InChIInChI=1S/C13H11N3O2S/c14-11(10-2-1-5-19-10)7-3-4-8-9(6-7)16-13(18)12(17)15-8/h1-6,11H,14H2,(H,15,17)(H,16,18)
InChIKeyXRSPZMCBLHIWRH-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.33
Rot. Bonds2

About 6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione

6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 43464020) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID43464020
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESNC(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1cccs1
InChIInChI=1S/C13H11N3O2S/c14-11(10-2-1-5-19-10)7-3-4-8-9(6-7)16-13(18)12(17)15-8/h1-6,11H,14H2,(H,15,17)(H,16,18)
InChIKeyXRSPZMCBLHIWRH-UHFFFAOYSA-N
XLogP1.33
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione 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 6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 43464020) is 6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is NC(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1cccs1.
What is the InChIKey of 6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is XRSPZMCBLHIWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-11(10-2-1-5-19-10)7-3-4-8-9(6-7)16-13(18)12(17)15-8/h1-6,11H,14H2,(H,15,17)(H,16,18).
What are the key properties of 6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 273.32 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 43464020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).