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

C12H13N3O4S — CID 63162940

IUPAC6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(NC3CCS(=O)(=O)C3)cc2[nH]c1=O
InChIInChI=1S/C12H13N3O4S/c16-11-12(17)15-10-5-7(1-2-9(10)14-11)13-8-3-4-20(18,19)6-8/h1-2,5,8,13H,3-4,6H2,(H,14,16)(H,15,17)
InChIKeyXJZCOCJOCYIXIZ-UHFFFAOYSA-N
MW295.32 g/mol
LogP-0.18
Rot. Bonds2

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

6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 63162940) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID63162940
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(NC3CCS(=O)(=O)C3)cc2[nH]c1=O
InChIInChI=1S/C12H13N3O4S/c16-11-12(17)15-10-5-7(1-2-9(10)14-11)13-8-3-4-20(18,19)6-8/h1-2,5,8,13H,3-4,6H2,(H,14,16)(H,15,17)
InChIKeyXJZCOCJOCYIXIZ-UHFFFAOYSA-N
XLogP-0.18
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione
CID 43197052
6-[(1-cyclopropylpyrrolidin-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione
CID 62981470
N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine
CID 113373403
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 7116120
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692318
2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 43348079
4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine
CID 55232141
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 60708678
2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54867399
N-(4-methylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 24693954
N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine
CID 43721635

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione (CID 63162940) is 6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2ccc(NC3CCS(=O)(=O)C3)cc2[nH]c1=O.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is XJZCOCJOCYIXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-11-12(17)15-10-5-7(1-2-9(10)14-11)13-8-3-4-20(18,19)6-8/h1-2,5,8,13H,3-4,6H2,(H,14,16)(H,15,17).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione?
6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 295.32 g/mol, XLogP of -0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 63162940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).