2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)

C95H96N16O6S8 — CID 158370521

About 2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)

2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) (PubChem CID 158370521) has the molecular formula C95H96N16O6S8 and a molecular weight of 1814.45 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide).

Molecular Properties

• Compound Name: 2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)
• PubChem CID: 158370521
• Molecular Formula: C95H96N16O6S8
• Molecular Weight: 1814.45 g/mol
• Exact Mass: 1812.55
• IUPAC Name: 2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)
• SMILES: Cc1ccc(-c2cc3c(CC4CCCN4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCOC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCSC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCSC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCSC4)nnc(C(N)=O)c3s2)cc1
• InChI: InChI=1S/C19H20N4OS.C19H19N3O2S.3C19H19N3OS2/c1-11-4-6-12(7-5-11)16-10-14-15(9-13-3-2-8-21-13)22-23-17(19(20)24)18(14)25-16;4*1-11-2-4-13(5-3-11)16-9-14-15(8-12-6-7-24-10-12)21-22-17(19(20)23)18(14)25-16/h4-7,10,13,21H,2-3,8-9H2,1H3,(H2,20,24);4*2-5,9,12H,6-8,10H2,1H3,(H2,20,23)
• InChIKey: GUOABPQNMJCFNJ-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 365.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.45
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)?

The IUPAC name of 2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) (CID 158370521) is 2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide).

What is the SMILES notation for 2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)?

The canonical SMILES for 2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) is Cc1ccc(-c2cc3c(CC4CCCN4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCOC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCSC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCSC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCSC4)nnc(C(N)=O)c3s2)cc1.

What is the InChIKey of 2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)?

The InChIKey is GUOABPQNMJCFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS.C19H19N3O2S.3C19H19N3OS2/c1-11-4-6-12(7-5-11)16-10-14-15(9-13-3-2-8-21-13)22-23-17(19(20)24)18(14)25-16;4*1-11-2-4-13(5-3-11)16-9-14-15(8-12-6-7-24-10-12)21-22-17(19(20)23)18(14)25-16/h4-7,10,13,21H,2-3,8-9H2,1H3,(H2,20,24);4*2-5,9,12H,6-8,10H2,1H3,(H2,20,23).

What are the key properties of 2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)?

2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) has a molecular weight of 1814.45 g/mol, XLogP of 18.59, 20 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;2-(4-methylphenyl)-4-(pyrrolidin-2-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;tris(2-(4-methylphenyl)-4-(thiolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) is sourced from PubChem (CID 158370521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).