2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione

C13H16N2O2S — CID 57455185

IUPAC2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione
SMILESCC(C)CCN1N=C(c2cccs2)C(=O)CC1=O
InChIInChI=1S/C13H16N2O2S/c1-9(2)5-6-15-12(17)8-10(16)13(14-15)11-4-3-7-18-11/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyUSZACJQBWCKSIV-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.30
Rot. Bonds4

About 2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione

2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione (PubChem CID 57455185) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione.

Molecular Properties

Compound Name2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione
PubChem CID57455185
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione
SMILESCC(C)CCN1N=C(c2cccs2)C(=O)CC1=O
InChIInChI=1S/C13H16N2O2S/c1-9(2)5-6-15-12(17)8-10(16)13(14-15)11-4-3-7-18-11/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyUSZACJQBWCKSIV-UHFFFAOYSA-N
XLogP2.30
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione?
The IUPAC name of 2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione (CID 57455185) is 2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione.
What is the SMILES notation for 2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione?
The canonical SMILES for 2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione is CC(C)CCN1N=C(c2cccs2)C(=O)CC1=O.
What is the InChIKey of 2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione?
The InChIKey is USZACJQBWCKSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(2)5-6-15-12(17)8-10(16)13(14-15)11-4-3-7-18-11/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione?
2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione has a molecular weight of 264.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione is sourced from PubChem (CID 57455185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).