2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C23H23N3O5S — CID 72720984

IUPAC2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3ncc(C)cc3C)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C23H23N3O5S/c1-15-11-16(2)18(24-13-15)14-25-19-7-5-6-8-22(19)32(28,29)26(23(25)27)17-9-10-20(30-3)21(12-17)31-4/h5-13H,14H2,1-4H3
InChIKeyZVAWTSYGPRYQOM-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.05
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 72720984) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID72720984
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3ncc(C)cc3C)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C23H23N3O5S/c1-15-11-16(2)18(24-13-15)14-25-19-7-5-6-8-22(19)32(28,29)26(23(25)27)17-9-10-20(30-3)21(12-17)31-4/h5-13H,14H2,1-4H3
InChIKeyZVAWTSYGPRYQOM-UHFFFAOYSA-N
XLogP4.05
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154831020
2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854330
4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721380
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721987
2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854273
2-(4-methylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 2151531
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethoxy-3-pyridinyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72722089
4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 90021655
2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 22589386
4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7246399
2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18592035
2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507548

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 72720984) is 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1ccc(N2C(=O)N(Cc3ncc(C)cc3C)c3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is ZVAWTSYGPRYQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-15-11-16(2)18(24-13-15)14-25-19-7-5-6-8-22(19)32(28,29)26(23(25)27)17-9-10-20(30-3)21(12-17)31-4/h5-13H,14H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 453.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 72720984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).