2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate

C23H27N5O5S — CID 68893655

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate (PubChem CID 68893655) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate
• PubChem CID: 68893655
• Molecular Formula: C23H27N5O5S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.17
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate
• SMILES: CCn1nc(-c2ccsc2)c(C(=O)OCCNC(=O)OC(C)(C)C)c(Nc2cccnc2)c1=O
• InChI: InChI=1S/C23H27N5O5S/c1-5-28-20(29)19(26-16-7-6-9-24-13-16)17(18(27-28)15-8-12-34-14-15)21(30)32-11-10-25-22(31)33-23(2,3)4/h6-9,12-14,26H,5,10-11H2,1-4H3,(H,25,31)
• InChIKey: OKNZZGKVTVQVKQ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate (CID 68893655) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate is CCn1nc(-c2ccsc2)c(C(=O)OCCNC(=O)OC(C)(C)C)c(Nc2cccnc2)c1=O.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate?

The InChIKey is OKNZZGKVTVQVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-5-28-20(29)19(26-16-7-6-9-24-13-16)17(18(27-28)15-8-12-34-14-15)21(30)32-11-10-25-22(31)33-23(2,3)4/h6-9,12-14,26H,5,10-11H2,1-4H3,(H,25,31).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate?

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate has a molecular weight of 485.57 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate is sourced from PubChem (CID 68893655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).