2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile

C27H29N3O5S — CID 11477686

IUPAC2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile
SMILESCCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C27H29N3O5S/c1-3-5-13-27(14-6-4-2)20-10-8-7-9-19(20)24(31)23(25(27)32)26-29-21-12-11-18(35-16-15-28)17-22(21)36(33,34)30-26/h7-12,17,23H,3-6,13-14,16H2,1-2H3,(H,29,30)
InChIKeyXJNWIMADLKCELK-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.80
Rot. Bonds9

About 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile

2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile (PubChem CID 11477686) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile
PubChem CID11477686
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile
SMILESCCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C27H29N3O5S/c1-3-5-13-27(14-6-4-2)20-10-8-7-9-19(20)24(31)23(25(27)32)26-29-21-12-11-18(35-16-15-28)17-22(21)36(33,34)30-26/h7-12,17,23H,3-6,13-14,16H2,1-2H3,(H,29,30)
InChIKeyXJNWIMADLKCELK-UHFFFAOYSA-N
XLogP4.80
TPSA125.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
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 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile?
The IUPAC name of 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile (CID 11477686) is 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile is CCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile?
The InChIKey is XJNWIMADLKCELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-3-5-13-27(14-6-4-2)20-10-8-7-9-19(20)24(31)23(25(27)32)26-29-21-12-11-18(35-16-15-28)17-22(21)36(33,34)30-26/h7-12,17,23H,3-6,13-14,16H2,1-2H3,(H,29,30).
What are the key properties of 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile?
2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile has a molecular weight of 507.61 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile is sourced from PubChem (CID 11477686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).