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

C17H17N5O3S — CID 129048190

IUPAC4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid
SMILESCn1nc(-c2ccncc2)c2scc(N3CCN(C(=O)O)CC3)c2c1=O
InChIInChI=1S/C17H17N5O3S/c1-20-16(23)13-12(21-6-8-22(9-7-21)17(24)25)10-26-15(13)14(19-20)11-2-4-18-5-3-11/h2-5,10H,6-9H2,1H3,(H,24,25)
InChIKeyYJZJXNKGUXZHQW-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.86
Rot. Bonds2

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

4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid (PubChem CID 129048190) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid
PubChem CID129048190
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid
SMILESCn1nc(-c2ccncc2)c2scc(N3CCN(C(=O)O)CC3)c2c1=O
InChIInChI=1S/C17H17N5O3S/c1-20-16(23)13-12(21-6-8-22(9-7-21)17(24)25)10-26-15(13)14(19-20)11-2-4-18-5-3-11/h2-5,10H,6-9H2,1H3,(H,24,25)
InChIKeyYJZJXNKGUXZHQW-UHFFFAOYSA-N
XLogP1.86
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.86
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-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid (CID 129048190) is 4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid is Cn1nc(-c2ccncc2)c2scc(N3CCN(C(=O)O)CC3)c2c1=O.
What is the InChIKey of 4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid?
The InChIKey is YJZJXNKGUXZHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-20-16(23)13-12(21-6-8-22(9-7-21)17(24)25)10-26-15(13)14(19-20)11-2-4-18-5-3-11/h2-5,10H,6-9H2,1H3,(H,24,25).
What are the key properties of 4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid?
4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid has a molecular weight of 371.42 g/mol, XLogP of 1.86, 2 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-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 129048190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).