2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one

C24H20N4O6S — CID 46507353

IUPAC2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C24H20N4O6S/c1-33-19-11-10-17(14-20(19)34-2)28-24(30)27(18-7-3-4-8-21(18)35(28,31)32)15-16-13-23(29)26-12-6-5-9-22(26)25-16/h3-14H,15H2,1-2H3
InChIKeyMBOSTRHVLHBHKM-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.05
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one

2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 46507353) has the molecular formula C24H20N4O6S and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one
PubChem CID46507353
Molecular FormulaC24H20N4O6S
Molecular Weight492.51 g/mol
Exact Mass492.11
IUPAC Name2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C24H20N4O6S/c1-33-19-11-10-17(14-20(19)34-2)28-24(30)27(18-7-3-4-8-21(18)35(28,31)32)15-16-13-23(29)26-12-6-5-9-22(26)25-16/h3-14H,15H2,1-2H3
InChIKeyMBOSTRHVLHBHKM-UHFFFAOYSA-N
XLogP3.05
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one 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-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one (CID 46507353) is 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one is COc1ccc(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is MBOSTRHVLHBHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6S/c1-33-19-11-10-17(14-20(19)34-2)28-24(30)27(18-7-3-4-8-21(18)35(28,31)32)15-16-13-23(29)26-12-6-5-9-22(26)25-16/h3-14H,15H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 492.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 46507353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).