3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C12H13N3O4S — CID 47295024

IUPAC3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O4S/c16-10-12(3-1-2-4-12)13-11(17)14(10)6-8-5-9(15(18)19)20-7-8/h5,7H,1-4,6H2,(H,13,17)
InChIKeyFTKOYKGFPGWYIR-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.02
Rot. Bonds3

About 3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 47295024) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID47295024
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O4S/c16-10-12(3-1-2-4-12)13-11(17)14(10)6-8-5-9(15(18)19)20-7-8/h5,7H,1-4,6H2,(H,13,17)
InChIKeyFTKOYKGFPGWYIR-UHFFFAOYSA-N
XLogP2.02
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

(5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 94130619
(5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione
CID 95282818
5-(2,4-dichlorophenyl)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione
CID 60524466
3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 112774081
3-[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 110005115
3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4810094
3-[(4-phenylphenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4825856
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-ol
CID 47256487
3-[(3-bromophenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 47094861
3-[(3-chlorophenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 2527738
(5-nitrothiophen-3-yl)methanamine
CID 60749253
7-[[4-(hydroxymethyl)phenyl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 110005331

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 47295024) is 3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is FTKOYKGFPGWYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-10-12(3-1-2-4-12)13-11(17)14(10)6-8-5-9(15(18)19)20-7-8/h5,7H,1-4,6H2,(H,13,17).
What are the key properties of 3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 295.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 47295024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).