[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone

C31H26N4O5S — CID 139269054

About [4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone

[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone (PubChem CID 139269054) has the molecular formula C31H26N4O5S and a molecular weight of 566.64 g/mol. Its IUPAC name is [4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone
• PubChem CID: 139269054
• Molecular Formula: C31H26N4O5S
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.16
• IUPAC Name: [4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone
• SMILES: COc1cc(OCc2cccc3c2CCN3C(=O)c2ccccc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C31H26N4O5S/c1-18-7-4-5-9-21(18)29(36)34-12-11-22-19(8-6-10-25(22)34)17-39-26-13-20(37-2)14-27-23(26)15-28(40-27)24-16-35-30(32-24)41-31(33-35)38-3/h4-10,13-16H,11-12,17H2,1-3H3
• InChIKey: AKXRNKUIYKTRKO-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 91.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone (CID 139269054) is [4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone.

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

The canonical SMILES for [4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone is COc1cc(OCc2cccc3c2CCN3C(=O)c2ccccc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

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

The InChIKey is AKXRNKUIYKTRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O5S/c1-18-7-4-5-9-21(18)29(36)34-12-11-22-19(8-6-10-25(22)34)17-39-26-13-20(37-2)14-27-23(26)15-28(40-27)24-16-35-30(32-24)41-31(33-35)38-3/h4-10,13-16H,11-12,17H2,1-3H3.

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

[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone has a molecular weight of 566.64 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 139269054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).