ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate

C13H13BrN2O4S — CID 54172080

IUPACethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C13H13BrN2O4S/c1-2-20-10(17)6-21-5-7-3-8(14)4-9-11(7)16-13(19)12(18)15-9/h3-4H,2,5-6H2,1H3,(H,15,18)(H,16,19)
InChIKeyOVSIGOBKQOKMOI-UHFFFAOYSA-N
MW373.23 g/mol
LogP1.78
Rot. Bonds5

About ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate

ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate (PubChem CID 54172080) has the molecular formula C13H13BrN2O4S and a molecular weight of 373.23 g/mol. Its IUPAC name is ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate
PubChem CID54172080
Molecular FormulaC13H13BrN2O4S
Molecular Weight373.23 g/mol
Exact Mass371.98
IUPAC Nameethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C13H13BrN2O4S/c1-2-20-10(17)6-21-5-7-3-8(14)4-9-11(7)16-13(19)12(18)15-9/h3-4H,2,5-6H2,1H3,(H,15,18)(H,16,19)
InChIKeyOVSIGOBKQOKMOI-UHFFFAOYSA-N
XLogP1.78
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate 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 ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate (CID 54172080) is ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate is CCOC(=O)CSCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate?
The InChIKey is OVSIGOBKQOKMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S/c1-2-20-10(17)6-21-5-7-3-8(14)4-9-11(7)16-13(19)12(18)15-9/h3-4H,2,5-6H2,1H3,(H,15,18)(H,16,19).
What are the key properties of ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate?
ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate has a molecular weight of 373.23 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate is sourced from PubChem (CID 54172080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).