3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one

C20H28N4O3S — CID 11704127

IUPAC3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(N)C1C(C)(C)C
InChIInChI=1S/C20H28N4O3S/c1-12(2)10-11-24-17(20(3,4)5)16(21)15(19(24)25)18-22-13-8-6-7-9-14(13)28(26,27)23-18/h6-9,12,17H,10-11,21H2,1-5H3,(H,22,23)
InChIKeyFXPMTKSHUYTYIG-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.72
Rot. Bonds4

About 3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one

3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one (PubChem CID 11704127) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one
PubChem CID11704127
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(N)C1C(C)(C)C
InChIInChI=1S/C20H28N4O3S/c1-12(2)10-11-24-17(20(3,4)5)16(21)15(19(24)25)18-22-13-8-6-7-9-14(13)28(26,27)23-18/h6-9,12,17H,10-11,21H2,1-5H3,(H,22,23)
InChIKeyFXPMTKSHUYTYIG-UHFFFAOYSA-N
XLogP2.72
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one?
The IUPAC name of 3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one (CID 11704127) is 3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(N)C1C(C)(C)C.
What is the InChIKey of 3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one?
The InChIKey is FXPMTKSHUYTYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-12(2)10-11-24-17(20(3,4)5)16(21)15(19(24)25)18-22-13-8-6-7-9-14(13)28(26,27)23-18/h6-9,12,17H,10-11,21H2,1-5H3,(H,22,23).
What are the key properties of 3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one?
3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one has a molecular weight of 404.54 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one is sourced from PubChem (CID 11704127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).