4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid

C11H13N3O5S — CID 82900762

IUPAC4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H13N3O5S/c15-8-1-2-9(16)14(12-8)5-10(17)13-3-4-20-6-7(13)11(18)19/h1-2,7H,3-6H2,(H,12,15)(H,18,19)
InChIKeyYWNHJWSDLXKLBM-UHFFFAOYSA-N
MW299.31 g/mol
LogP-1.43
Rot. Bonds3

About 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid

4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid (PubChem CID 82900762) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid
PubChem CID82900762
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H13N3O5S/c15-8-1-2-9(16)14(12-8)5-10(17)13-3-4-20-6-7(13)11(18)19/h1-2,7H,3-6H2,(H,12,15)(H,18,19)
InChIKeyYWNHJWSDLXKLBM-UHFFFAOYSA-N
XLogP-1.43
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid (CID 82900762) is 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid?
The InChIKey is YWNHJWSDLXKLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c15-8-1-2-9(16)14(12-8)5-10(17)13-3-4-20-6-7(13)11(18)19/h1-2,7H,3-6H2,(H,12,15)(H,18,19).
What are the key properties of 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid?
4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of -1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82900762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).