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

C19H20N4O4S — CID 90421023

IUPAC4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid
SMILESCn1nc(OCC2CCN(C(=O)O)CC2)c2scc(-c3ccncc3)c2c1=O
InChIInChI=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)
InChIKeyATRJKLDMCWMMMU-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.83
Rot. Bonds4

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 Name4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid
PubChem CID90421023
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid
SMILESCn1nc(OCC2CCN(C(=O)O)CC2)c2scc(-c3ccncc3)c2c1=O
InChIInChI=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)
InChIKeyATRJKLDMCWMMMU-UHFFFAOYSA-N
XLogP2.83
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).