2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(4-methyl-2-phenylpyrimidin-5-yl)ethanone

C34H27N5O5S — CID 149066538

About 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(4-methyl-2-phenylpyrimidin-5-yl)ethanone

2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(4-methyl-2-phenylpyrimidin-5-yl)ethanone (PubChem CID 149066538) has the molecular formula C34H27N5O5S and a molecular weight of 617.69 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-(4-methyl-2-phenylpyrimidin-5-yl)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-(4-methyl-2-phenylpyrimidin-5-yl)ethanone
• PubChem CID: 149066538
• Molecular Formula: C34H27N5O5S
• Molecular Weight: 617.69 g/mol
• Exact Mass: 617.17
• 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-(4-methyl-2-phenylpyrimidin-5-yl)ethanone
• SMILES: COc1cc(OCc2cccc(CC(=O)c3cnc(-c4ccccc4)nc3C)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C34H27N5O5S/c1-20-26(17-35-32(36-20)23-10-5-4-6-11-23)28(40)13-21-8-7-9-22(12-21)19-43-29-14-24(41-2)15-30-25(29)16-31(44-30)27-18-39-33(37-27)45-34(38-39)42-3/h4-12,14-18H,13,19H2,1-3H3
• InChIKey: QMYQOQZXJJNLOV-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 113.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	6.99
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-(4-methyl-2-phenylpyrimidin-5-yl)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-(4-methyl-2-phenylpyrimidin-5-yl)ethanone (CID 149066538) is 2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(4-methyl-2-phenylpyrimidin-5-yl)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-(4-methyl-2-phenylpyrimidin-5-yl)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-(4-methyl-2-phenylpyrimidin-5-yl)ethanone is COc1cc(OCc2cccc(CC(=O)c3cnc(-c4ccccc4)nc3C)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-(4-methyl-2-phenylpyrimidin-5-yl)ethanone?

The InChIKey is QMYQOQZXJJNLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O5S/c1-20-26(17-35-32(36-20)23-10-5-4-6-11-23)28(40)13-21-8-7-9-22(12-21)19-43-29-14-24(41-2)15-30-25(29)16-31(44-30)27-18-39-33(37-27)45-34(38-39)42-3/h4-12,14-18H,13,19H2,1-3H3.

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-(4-methyl-2-phenylpyrimidin-5-yl)ethanone?

2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(4-methyl-2-phenylpyrimidin-5-yl)ethanone has a molecular weight of 617.69 g/mol, XLogP of 6.99, 10 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-(4-methyl-2-phenylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 149066538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).