ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C27H22FN5O4S — CID 58799056

About ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 58799056) has the molecular formula C27H22FN5O4S and a molecular weight of 531.57 g/mol. Its IUPAC name is ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
• PubChem CID: 58799056
• Molecular Formula: C27H22FN5O4S
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.14
• IUPAC Name: ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
• SMILES: CCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2c1C
• InChI: InChI=1S/C27H22FN5O4S/c1-3-36-26(35)20-15-33-24(16(20)2)25(18(13-29)14-30-33)37-22-10-9-19(12-21(22)28)31-27(38)32-23(34)11-17-7-5-4-6-8-17/h4-10,12,14-15H,3,11H2,1-2H3,(H2,31,32,34,38)
• InChIKey: LTHRQSMRZNSVML-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 117.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?

The IUPAC name of ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 58799056) is ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

What is the SMILES notation for ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?

The canonical SMILES for ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2c1C.

What is the InChIKey of ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?

The InChIKey is LTHRQSMRZNSVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O4S/c1-3-36-26(35)20-15-33-24(16(20)2)25(18(13-29)14-30-33)37-22-10-9-19(12-21(22)28)31-27(38)32-23(34)11-17-7-5-4-6-8-17/h4-10,12,14-15H,3,11H2,1-2H3,(H2,31,32,34,38).

What are the key properties of ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?

ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 531.57 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 58799056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).