tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)

C100H85N15O5S10 — CID 159741450

About tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)

tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) (PubChem CID 159741450) has the molecular formula C100H85N15O5S10 and a molecular weight of 1897.55 g/mol. Its IUPAC name is tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide).

Molecular Properties

• Compound Name: tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)
• PubChem CID: 159741450
• Molecular Formula: C100H85N15O5S10
• Molecular Weight: 1897.55 g/mol
• Exact Mass: 1895.41
• IUPAC Name: tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)
• SMILES: Cc1ccc(-c2cc3c(CC4=CSC=CC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4=CSC=CC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4=CSCC=C4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4=CSCC=C4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4=CSCC=C4)nnc(C(N)=O)c3s2)cc1
• InChI: InChI=1S/5C20H17N3OS2/c5*1-12-4-6-14(7-5-12)17-10-15-16(9-13-3-2-8-25-11-13)22-23-18(20(21)24)19(15)26-17/h2*2,4-8,10-11H,3,9H2,1H3,(H2,21,24);3*2-7,10-11H,8-9H2,1H3,(H2,21,24)
• InChIKey: NCMWGSPINYVJFF-UHFFFAOYSA-N
• XLogP: 23.17
• TPSA: 344.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.55
LogP ≤ 5	23.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)?

The IUPAC name of tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) (CID 159741450) is tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide).

What is the SMILES notation for tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)?

The canonical SMILES for tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) is Cc1ccc(-c2cc3c(CC4=CSC=CC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4=CSC=CC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4=CSCC=C4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4=CSCC=C4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4=CSCC=C4)nnc(C(N)=O)c3s2)cc1.

What is the InChIKey of tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)?

The InChIKey is NCMWGSPINYVJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/5C20H17N3OS2/c5*1-12-4-6-14(7-5-12)17-10-15-16(9-13-3-2-8-25-11-13)22-23-18(20(21)24)19(15)26-17/h2*2,4-8,10-11H,3,9H2,1H3,(H2,21,24);3*2-7,10-11H,8-9H2,1H3,(H2,21,24).

What are the key properties of tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)?

tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) has a molecular weight of 1897.55 g/mol, XLogP of 23.17, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(4-methylphenyl)-4-(2H-thiopyran-5-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);bis(2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) is sourced from PubChem (CID 159741450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).