2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione

C26H31N2O7PS — CID 91370280

IUPAC2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione
SMILESCCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(OP(C)(=O)OCC)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C26H31N2O7PS/c1-5-14-26(15-6-2)19-11-9-8-10-18(19)23(29)22(24(26)30)25-27-20-13-12-17(35-36(4,31)34-7-3)16-21(20)37(32,33)28-25/h8-13,16,22H,5-7,14-15H2,1-4H3,(H,27,28)
InChIKeyHOTDYZSHFOFXRT-UHFFFAOYSA-N
MW546.58 g/mol
LogP5.36
Rot. Bonds9

About 2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione

2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione (PubChem CID 91370280) has the molecular formula C26H31N2O7PS and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione.

Molecular Properties

Compound Name2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione
PubChem CID91370280
Molecular FormulaC26H31N2O7PS
Molecular Weight546.58 g/mol
Exact Mass546.16
IUPAC Name2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione
SMILESCCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(OP(C)(=O)OCC)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C26H31N2O7PS/c1-5-14-26(15-6-2)19-11-9-8-10-18(19)23(29)22(24(26)30)25-27-20-13-12-17(35-36(4,31)34-7-3)16-21(20)37(32,33)28-25/h8-13,16,22H,5-7,14-15H2,1-4H3,(H,27,28)
InChIKeyHOTDYZSHFOFXRT-UHFFFAOYSA-N
XLogP5.36
TPSA128.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione?
The IUPAC name of 2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione (CID 91370280) is 2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione.
What is the SMILES notation for 2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione?
The canonical SMILES for 2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione is CCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(OP(C)(=O)OCC)ccc3N2)C(=O)c2ccccc21.
What is the InChIKey of 2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione?
The InChIKey is HOTDYZSHFOFXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2O7PS/c1-5-14-26(15-6-2)19-11-9-8-10-18(19)23(29)22(24(26)30)25-27-20-13-12-17(35-36(4,31)34-7-3)16-21(20)37(32,33)28-25/h8-13,16,22H,5-7,14-15H2,1-4H3,(H,27,28).
What are the key properties of 2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione?
2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione has a molecular weight of 546.58 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione is sourced from PubChem (CID 91370280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).