2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide

C16H16N4O3S — CID 121101028

IUPAC2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide
SMILESCC(C(=O)NC1CCSC1=O)n1nc(-c2cccnc2)ccc1=O
InChIInChI=1S/C16H16N4O3S/c1-10(15(22)18-13-6-8-24-16(13)23)20-14(21)5-4-12(19-20)11-3-2-7-17-9-11/h2-5,7,9-10,13H,6,8H2,1H3,(H,18,22)
InChIKeyLKOPTNNYCNVERE-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.01
Rot. Bonds4

About 2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide

2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide (PubChem CID 121101028) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide
PubChem CID121101028
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide
SMILESCC(C(=O)NC1CCSC1=O)n1nc(-c2cccnc2)ccc1=O
InChIInChI=1S/C16H16N4O3S/c1-10(15(22)18-13-6-8-24-16(13)23)20-14(21)5-4-12(19-20)11-3-2-7-17-9-11/h2-5,7,9-10,13H,6,8H2,1H3,(H,18,22)
InChIKeyLKOPTNNYCNVERE-UHFFFAOYSA-N
XLogP1.01
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide?
The IUPAC name of 2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide (CID 121101028) is 2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide?
The canonical SMILES for 2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide is CC(C(=O)NC1CCSC1=O)n1nc(-c2cccnc2)ccc1=O.
What is the InChIKey of 2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide?
The InChIKey is LKOPTNNYCNVERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-10(15(22)18-13-6-8-24-16(13)23)20-14(21)5-4-12(19-20)11-3-2-7-17-9-11/h2-5,7,9-10,13H,6,8H2,1H3,(H,18,22).
What are the key properties of 2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide?
2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide has a molecular weight of 344.40 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(2-oxothiolan-3-yl)propanamide is sourced from PubChem (CID 121101028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).