7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C12H13N3O3S2 — CID 78996074

IUPAC7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CSc3cccs3)C2)N1
InChIInChI=1S/C12H13N3O3S2/c16-8(6-20-9-2-1-5-19-9)15-4-3-12(7-15)10(17)13-11(18)14-12/h1-2,5H,3-4,6-7H2,(H2,13,14,17,18)
InChIKeyHEHAJKYKBWNAEQ-UHFFFAOYSA-N
MW311.39 g/mol
LogP0.65
Rot. Bonds3

About 7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78996074) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78996074
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CSc3cccs3)C2)N1
InChIInChI=1S/C12H13N3O3S2/c16-8(6-20-9-2-1-5-19-9)15-4-3-12(7-15)10(17)13-11(18)14-12/h1-2,5H,3-4,6-7H2,(H2,13,14,17,18)
InChIKeyHEHAJKYKBWNAEQ-UHFFFAOYSA-N
XLogP0.65
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione with MolForge

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Related Compounds

7-(2-phenylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996449
7-[2-(2-methylphenyl)acetyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78995917
7-[2-(2-fluorophenyl)acetyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996426
4-ethyl-1-(2-thiophen-2-ylsulfanylacetyl)piperidine-4-carboxylic acid
CID 63125405
7-(3-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996200
7-(2-cyclopentylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996213
7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996234
9-(2-amino-2-thiophen-2-ylacetyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 115287620
1-(4-hydroxypiperidin-1-yl)-2-thiophen-2-ylsulfanylethanone
CID 43427796
7-octanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78995995
2-[1-(2-thiophen-2-ylsulfanylacetyl)piperidin-4-yl]acetic acid
CID 78980678
7-(2-propoxyacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 113239192

Frequently Asked Questions

What is the IUPAC name of 7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78996074) is 7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)CSc3cccs3)C2)N1.
What is the InChIKey of 7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is HEHAJKYKBWNAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c16-8(6-20-9-2-1-5-19-9)15-4-3-12(7-15)10(17)13-11(18)14-12/h1-2,5H,3-4,6-7H2,(H2,13,14,17,18).
What are the key properties of 7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 311.39 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-thiophen-2-ylsulfanylacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78996074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).