2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid

C11H13N3O4S — CID 67063788

IUPAC2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1=NS(=O)(=O)c2cc(C)cnc2N1
InChIInChI=1S/C11H13N3O4S/c1-3-7(11(15)16)9-13-10-8(19(17,18)14-9)4-6(2)5-12-10/h4-5,7H,3H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyFKWKQAVMJYSPCO-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.01
Rot. Bonds3

About 2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid

2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid (PubChem CID 67063788) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid
PubChem CID67063788
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1=NS(=O)(=O)c2cc(C)cnc2N1
InChIInChI=1S/C11H13N3O4S/c1-3-7(11(15)16)9-13-10-8(19(17,18)14-9)4-6(2)5-12-10/h4-5,7H,3H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyFKWKQAVMJYSPCO-UHFFFAOYSA-N
XLogP1.01
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid?
The IUPAC name of 2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid (CID 67063788) is 2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid.
What is the SMILES notation for 2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid?
The canonical SMILES for 2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid is CCC(C(=O)O)C1=NS(=O)(=O)c2cc(C)cnc2N1.
What is the InChIKey of 2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid?
The InChIKey is FKWKQAVMJYSPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-3-7(11(15)16)9-13-10-8(19(17,18)14-9)4-6(2)5-12-10/h4-5,7H,3H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid?
2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid has a molecular weight of 283.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)butanoic acid is sourced from PubChem (CID 67063788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).