4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione

C24H28N2O5S2 — CID 91065093

IUPAC4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione
SMILESCCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)C(=O)c2ccccc21
InChIInChI=1S/C24H28N2O5S2/c1-3-5-11-24(12-6-4-2)17-10-8-7-9-16(17)19(28)18(21(24)29)22-25-23-20(33(30,31)26-22)15(13-27)14-32-23/h7-10,14,18,27H,3-6,11-13H2,1-2H3,(H,25,26)
InChIKeyZUIGELBIXQIOPS-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.45
Rot. Bonds8

About 4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione

4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione (PubChem CID 91065093) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione.

Molecular Properties

Compound Name4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione
PubChem CID91065093
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Name4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione
SMILESCCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)C(=O)c2ccccc21
InChIInChI=1S/C24H28N2O5S2/c1-3-5-11-24(12-6-4-2)17-10-8-7-9-16(17)19(28)18(21(24)29)22-25-23-20(33(30,31)26-22)15(13-27)14-32-23/h7-10,14,18,27H,3-6,11-13H2,1-2H3,(H,25,26)
InChIKeyZUIGELBIXQIOPS-UHFFFAOYSA-N
XLogP4.45
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione?
The IUPAC name of 4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione (CID 91065093) is 4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione.
What is the SMILES notation for 4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione?
The canonical SMILES for 4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione is CCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)C(=O)c2ccccc21.
What is the InChIKey of 4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione?
The InChIKey is ZUIGELBIXQIOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-3-5-11-24(12-6-4-2)17-10-8-7-9-16(17)19(28)18(21(24)29)22-25-23-20(33(30,31)26-22)15(13-27)14-32-23/h7-10,14,18,27H,3-6,11-13H2,1-2H3,(H,25,26).
What are the key properties of 4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione?
4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione has a molecular weight of 488.63 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione is sourced from PubChem (CID 91065093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).