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

C24H20N4O5S — CID 18591956

IUPAC2-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCCOc1ccc(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H20N4O5S/c1-2-33-19-12-10-18(11-13-19)28-24(30)27(20-7-3-4-8-21(20)34(28,31)32)16-17-15-23(29)26-14-6-5-9-22(26)25-17/h3-15H,2,16H2,1H3
InChIKeyQYVDXSOWNGCXRJ-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.43
Rot. Bonds5

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

2-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 18591956) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one
PubChem CID18591956
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name2-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCCOc1ccc(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H20N4O5S/c1-2-33-19-12-10-18(11-13-19)28-24(30)27(20-7-3-4-8-21(20)34(28,31)32)16-17-15-23(29)26-14-6-5-9-22(26)25-17/h3-15H,2,16H2,1H3
InChIKeyQYVDXSOWNGCXRJ-UHFFFAOYSA-N
XLogP3.43
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one (CID 18591956) is 2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one is CCOc1ccc(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is QYVDXSOWNGCXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-2-33-19-12-10-18(11-13-19)28-24(30)27(20-7-3-4-8-21(20)34(28,31)32)16-17-15-23(29)26-14-6-5-9-22(26)25-17/h3-15H,2,16H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
2-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 476.51 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 18591956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).