3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide

C25H20N5O3PS — CID 143620257

About 3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide

3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide (PubChem CID 143620257) has the molecular formula C25H20N5O3PS and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide
• PubChem CID: 143620257
• Molecular Formula: C25H20N5O3PS
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.10
• IUPAC Name: 3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide
• SMILES: Cc1ccsc1C(=O)Nc1cn2nc(Oc3cccc(NC(=O)c4cccc(P)c4)c3)ccc2n1
• InChI: InChI=1S/C25H20N5O3PS/c1-15-10-11-35-23(15)25(32)28-20-14-30-21(27-20)8-9-22(29-30)33-18-6-3-5-17(13-18)26-24(31)16-4-2-7-19(34)12-16/h2-14H,34H2,1H3,(H,26,31)(H,28,32)
• InChIKey: XNGOPYWASFEHED-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide?

The IUPAC name of 3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide (CID 143620257) is 3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1cn2nc(Oc3cccc(NC(=O)c4cccc(P)c4)c3)ccc2n1.

What is the InChIKey of 3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide?

The InChIKey is XNGOPYWASFEHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N5O3PS/c1-15-10-11-35-23(15)25(32)28-20-14-30-21(27-20)8-9-22(29-30)33-18-6-3-5-17(13-18)26-24(31)16-4-2-7-19(34)12-16/h2-14H,34H2,1H3,(H,26,31)(H,28,32).

What are the key properties of 3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide?

3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[6-[3-[(3-phosphanylbenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 143620257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).