6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide

C22H16N4O2S — CID 6871117

IUPAC6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide
SMILESO=C(N/N=C/c1cccs1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C22H16N4O2S/c27-21(25-23-14-17-12-7-13-29-17)19-18(15-8-3-1-4-9-15)20(24-26-22(19)28)16-10-5-2-6-11-16/h1-14H,(H,25,27)(H,26,28)/b23-14+
InChIKeyAHUGXBBPJOBHSS-OEAKJJBVSA-N
MW400.46 g/mol
LogP3.93
Rot. Bonds5

About 6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide

6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide (PubChem CID 6871117) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide.

Molecular Properties

Compound Name6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide
PubChem CID6871117
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide
SMILESO=C(N/N=C/c1cccs1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C22H16N4O2S/c27-21(25-23-14-17-12-7-13-29-17)19-18(15-8-3-1-4-9-15)20(24-26-22(19)28)16-10-5-2-6-11-16/h1-14H,(H,25,27)(H,26,28)/b23-14+
InChIKeyAHUGXBBPJOBHSS-OEAKJJBVSA-N
XLogP3.93
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide?
The IUPAC name of 6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide (CID 6871117) is 6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide.
What is the SMILES notation for 6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide?
The canonical SMILES for 6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide is O=C(N/N=C/c1cccs1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O.
What is the InChIKey of 6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide?
The InChIKey is AHUGXBBPJOBHSS-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H16N4O2S/c27-21(25-23-14-17-12-7-13-29-17)19-18(15-8-3-1-4-9-15)20(24-26-22(19)28)16-10-5-2-6-11-16/h1-14H,(H,25,27)(H,26,28)/b23-14+.
What are the key properties of 6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide?
6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide is sourced from PubChem (CID 6871117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).