3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole

C36H21N9O2S2 — CID 141136931

About 3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole

3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole (PubChem CID 141136931) has the molecular formula C36H21N9O2S2 and a molecular weight of 675.76 g/mol. Its IUPAC name is 3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole
• PubChem CID: 141136931
• Molecular Formula: C36H21N9O2S2
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.13
• IUPAC Name: 3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole
• SMILES: c1ccc(C2=C(c3ncc4[nH]cnc4n3)N(c3ccco3)N(c3cccc4sc5ccccc5c34)C(c3ccsn3)=C2c2ccon2)nc1
• InChI: InChI=1S/C36H21N9O2S2/c1-2-10-27-21(7-1)30-26(9-5-11-28(30)49-27)44-33(24-14-18-48-43-24)32(23-13-17-47-42-23)31(22-8-3-4-15-37-22)34(45(44)29-12-6-16-46-29)36-38-19-25-35(41-36)40-20-39-25/h1-20H,(H,38,39,40,41)
• InChIKey: BCRASCRPDANGHG-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 125.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole?

The IUPAC name of 3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole (CID 141136931) is 3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole.

What is the SMILES notation for 3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole?

The canonical SMILES for 3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole is c1ccc(C2=C(c3ncc4[nH]cnc4n3)N(c3ccco3)N(c3cccc4sc5ccccc5c34)C(c3ccsn3)=C2c2ccon2)nc1.

What is the InChIKey of 3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole?

The InChIKey is BCRASCRPDANGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N9O2S2/c1-2-10-27-21(7-1)30-26(9-5-11-28(30)49-27)44-33(24-14-18-48-43-24)32(23-13-17-47-42-23)31(22-8-3-4-15-37-22)34(45(44)29-12-6-16-46-29)36-38-19-25-35(41-36)40-20-39-25/h1-20H,(H,38,39,40,41).

What are the key properties of 3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole?

3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole has a molecular weight of 675.76 g/mol, XLogP of 8.53, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-dibenzothiophen-1-yl-1-(furan-2-yl)-6-(7H-purin-2-yl)-5-pyridin-2-yl-3-(1,2-thiazol-3-yl)pyridazin-4-yl]-1,2-oxazole is sourced from PubChem (CID 141136931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).