About 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 172877282) has the molecular formula C34H36N6O5S2
and a molecular weight of 672.83 g/mol. Its IUPAC name is 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
Molecular Properties
| Compound Name | 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole |
|---|
| PubChem CID | 172877282 |
|---|
| Molecular Formula | C34H36N6O5S2 |
|---|
| Molecular Weight | 672.83 g/mol |
|---|
| Exact Mass | 672.22 |
|---|
| IUPAC Name | 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole |
|---|
| SMILES | Cc1c(OCCOCCOCCOc2ccnc(CS(=O)c3nc4ccccc4[nH]3)c2C)ccnc1CSc1nc2ccccc2[nH]1 |
|---|
| InChI | InChI=1S/C34H36N6O5S2/c1-23-29(21-46-33-37-25-7-3-4-8-26(25)38-33)35-13-11-31(23)44-19-17-42-15-16-43-18-20-45-32-12-14-36-30(24(32)2)22-47(41)34-39-27-9-5-6-10-28(27)40-34/h3-14H,15-22H2,1-2H3,(H,37,38)(H,39,40) |
|---|
| InChIKey | RKACNZGMMVZJPF-UHFFFAOYSA-N |
|---|
| XLogP | 5.94 |
|---|
| TPSA | 137.13 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 17 |
|---|
| Heavy Atoms | 47 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 672.83 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 172877282) is 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is Cc1c(OCCOCCOCCOc2ccnc(CS(=O)c3nc4ccccc4[nH]3)c2C)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is RKACNZGMMVZJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O5S2/c1-23-29(21-46-33-37-25-7-3-4-8-26(25)38-33)35-13-11-31(23)44-19-17-42-15-16-43-18-20-45-32-12-14-36-30(24(32)2)22-47(41)34-39-27-9-5-6-10-28(27)40-34/h3-14H,15-22H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 672.83 g/mol, XLogP of 5.94, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[2-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 172877282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).