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

C26H32N2O6S2 — CID 91116585

IUPAC4,4-dibutyl-2-[7-(methoxymethoxymethyl)-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(COCOC)csc3N2)C(=O)c2ccccc21
InChIInChI=1S/C26H32N2O6S2/c1-4-6-12-26(13-7-5-2)19-11-9-8-10-18(19)21(29)20(23(26)30)24-27-25-22(36(31,32)28-24)17(15-35-25)14-34-16-33-3/h8-11,15,20H,4-7,12-14,16H2,1-3H3,(H,27,28)
InChIKeyNPSWJUMXUJZFOQ-UHFFFAOYSA-N
MW532.68 g/mol
LogP5.08
Rot. Bonds11

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

4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione (PubChem CID 91116585) has the molecular formula C26H32N2O6S2 and a molecular weight of 532.68 g/mol. Its IUPAC name is 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-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-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione
PubChem CID91116585
Molecular FormulaC26H32N2O6S2
Molecular Weight532.68 g/mol
Exact Mass532.17
IUPAC Name4,4-dibutyl-2-[7-(methoxymethoxymethyl)-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(COCOC)csc3N2)C(=O)c2ccccc21
InChIInChI=1S/C26H32N2O6S2/c1-4-6-12-26(13-7-5-2)19-11-9-8-10-18(19)21(29)20(23(26)30)24-27-25-22(36(31,32)28-24)17(15-35-25)14-34-16-33-3/h8-11,15,20H,4-7,12-14,16H2,1-3H3,(H,27,28)
InChIKeyNPSWJUMXUJZFOQ-UHFFFAOYSA-N
XLogP5.08
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-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-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione (CID 91116585) is 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-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-(methoxymethoxymethyl)-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-(methoxymethoxymethyl)-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(COCOC)csc3N2)C(=O)c2ccccc21.
What is the InChIKey of 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione?
The InChIKey is NPSWJUMXUJZFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S2/c1-4-6-12-26(13-7-5-2)19-11-9-8-10-18(19)21(29)20(23(26)30)24-27-25-22(36(31,32)28-24)17(15-35-25)14-34-16-33-3/h8-11,15,20H,4-7,12-14,16H2,1-3H3,(H,27,28).
What are the key properties of 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione?
4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione has a molecular weight of 532.68 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione is sourced from PubChem (CID 91116585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).