4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid

C19H20N4O4S — CID 90421023

About 4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid

4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid (PubChem CID 90421023) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid
• PubChem CID: 90421023
• Molecular Formula: C19H20N4O4S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.12
• IUPAC Name: 4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid
• SMILES: Cn1nc(OCC2CCN(C(=O)O)CC2)c2scc(-c3ccncc3)c2c1=O
• InChI: InChI=1S/C19H20N4O4S/c1-22-18(24)15-14(13-2-6-20-7-3-13)11-28-16(15)17(21-22)27-10-12-4-8-23(9-5-12)19(25)26/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,25,26)
• InChIKey: ATRJKLDMCWMMMU-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid (CID 90421023) is 4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid is Cn1nc(OCC2CCN(C(=O)O)CC2)c2scc(-c3ccncc3)c2c1=O.

What is the InChIKey of 4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid?

The InChIKey is ATRJKLDMCWMMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-22-18(24)15-14(13-2-6-20-7-3-13)11-28-16(15)17(21-22)27-10-12-4-8-23(9-5-12)19(25)26/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,25,26).

What are the key properties of 4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid?

4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 400.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90421023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).