N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide

C25H22N3O4PS — CID 144807922

About N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide

N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide (PubChem CID 144807922) has the molecular formula C25H22N3O4PS and a molecular weight of 491.51 g/mol. Its IUPAC name is N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide
• PubChem CID: 144807922
• Molecular Formula: C25H22N3O4PS
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.11
• IUPAC Name: N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide
• SMILES: [H]P=S(=O)(C1=CC=CCC=C1)c1ccccc1-n1cc(O)c(=O)c(C(=O)NCc2ccccc2)n1
• InChI: InChI=1S/C25H22N3O4PS/c29-21-17-28(27-23(24(21)30)25(31)26-16-18-10-4-3-5-11-18)20-14-8-9-15-22(20)34(32,33)19-12-6-1-2-7-13-19/h1,3-15,17,29,33H,2,16H2,(H,26,31)
• InChIKey: OTERHNLEVQONSU-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide?

The IUPAC name of N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide (CID 144807922) is N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide?

The canonical SMILES for N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide is [H]P=S(=O)(C1=CC=CCC=C1)c1ccccc1-n1cc(O)c(=O)c(C(=O)NCc2ccccc2)n1.

What is the InChIKey of N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide?

The InChIKey is OTERHNLEVQONSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N3O4PS/c29-21-17-28(27-23(24(21)30)25(31)26-16-18-10-4-3-5-11-18)20-14-8-9-15-22(20)34(32,33)19-12-6-1-2-7-13-19/h1,3-15,17,29,33H,2,16H2,(H,26,31).

What are the key properties of N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide?

N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide has a molecular weight of 491.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[2-(cyclohepta-1,3,6-trien-1-yl-oxo-phosphanylidene-λ6-sulfanyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 144807922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).