6-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-3-carbonitrile

C27H19N5O4S — CID 118042463

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

6-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-3-carbonitrile (PubChem CID 118042463) has the molecular formula C27H19N5O4S and a molecular weight of 509.55 g/mol. Its IUPAC name is 6-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-3-carbonitrile
• PubChem CID: 118042463
• Molecular Formula: C27H19N5O4S
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.12
• IUPAC Name: 6-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-3-carbonitrile
• SMILES: COc1cc(OCc2cccc(-c3ccc(C#N)cn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C27H19N5O4S/c1-33-19-9-23(35-15-16-4-3-5-18(8-16)21-7-6-17(12-28)13-29-21)20-11-25(36-24(20)10-19)22-14-32-26(30-22)37-27(31-32)34-2/h3-11,13-14H,15H2,1-2H3
• InChIKey: PVJZKEUQRHKANL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 107.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-3-carbonitrile (CID 118042463) is 6-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-3-carbonitrile is COc1cc(OCc2cccc(-c3ccc(C#N)cn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

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

The InChIKey is PVJZKEUQRHKANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O4S/c1-33-19-9-23(35-15-16-4-3-5-18(8-16)21-7-6-17(12-28)13-29-21)20-11-25(36-24(20)10-19)22-14-32-26(30-22)37-27(31-32)34-2/h3-11,13-14H,15H2,1-2H3.

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

6-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 509.55 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 118042463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).