2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone

C34H26N4O6S — CID 161009723

About 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone

2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone (PubChem CID 161009723) has the molecular formula C34H26N4O6S and a molecular weight of 618.67 g/mol. Its IUPAC name is 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone
• PubChem CID: 161009723
• Molecular Formula: C34H26N4O6S
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.16
• IUPAC Name: 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone
• SMILES: COc1cc(OCc2cccc(CC(=O)c3ccc(Oc4ccccc4)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C34H26N4O6S/c1-40-25-15-29(26-17-31(44-30(26)16-25)27-19-38-33(36-27)45-34(37-38)41-2)42-20-22-8-6-7-21(13-22)14-28(39)23-11-12-32(35-18-23)43-24-9-4-3-5-10-24/h3-13,15-19H,14,20H2,1-2H3
• InChIKey: VBIROWYPRBPJGI-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 110.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone?

The IUPAC name of 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone (CID 161009723) is 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone.

What is the SMILES notation for 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone?

The canonical SMILES for 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone is COc1cc(OCc2cccc(CC(=O)c3ccc(Oc4ccccc4)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

What is the InChIKey of 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone?

The InChIKey is VBIROWYPRBPJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O6S/c1-40-25-15-29(26-17-31(44-30(26)16-25)27-19-38-33(36-27)45-34(37-38)41-2)42-20-22-8-6-7-21(13-22)14-28(39)23-11-12-32(35-18-23)43-24-9-4-3-5-10-24/h3-13,15-19H,14,20H2,1-2H3.

What are the key properties of 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone?

2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone has a molecular weight of 618.67 g/mol, XLogP of 7.41, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(6-phenoxy-3-pyridinyl)ethanone is sourced from PubChem (CID 161009723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).