3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one

C23H26N4O4S — CID 174487454

IUPAC3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one
SMILESCCCc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2
InChIInChI=1S/C23H26N4O4S/c1-4-6-15-8-9-17-18(13-15)32(30,31)26-21(25-17)19-20(28)16-7-5-11-24-22(16)27(23(19)29)12-10-14(2)3/h5,7-9,11,13-14,28H,4,6,10,12H2,1-3H3,(H,25,26)
InChIKeyGZHKNMHJNJZLIT-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.66
Rot. Bonds6

About 3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one

3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one (PubChem CID 174487454) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one
PubChem CID174487454
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one
SMILESCCCc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2
InChIInChI=1S/C23H26N4O4S/c1-4-6-15-8-9-17-18(13-15)32(30,31)26-21(25-17)19-20(28)16-7-5-11-24-22(16)27(23(19)29)12-10-14(2)3/h5,7-9,11,13-14,28H,4,6,10,12H2,1-3H3,(H,25,26)
InChIKeyGZHKNMHJNJZLIT-UHFFFAOYSA-N
XLogP3.66
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
The IUPAC name of 3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one (CID 174487454) is 3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
The canonical SMILES for 3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one is CCCc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2.
What is the InChIKey of 3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
The InChIKey is GZHKNMHJNJZLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-4-6-15-8-9-17-18(13-15)32(30,31)26-21(25-17)19-20(28)16-7-5-11-24-22(16)27(23(19)29)12-10-14(2)3/h5,7-9,11,13-14,28H,4,6,10,12H2,1-3H3,(H,25,26).
What are the key properties of 3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one has a molecular weight of 454.55 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 174487454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).