About [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
[3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 74220613) has the molecular formula C30H22ClF3N4O2S
and a molecular weight of 595.05 g/mol. Its IUPAC name is [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
Molecular Properties
| Compound Name | [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol |
|---|
| PubChem CID | 74220613 |
|---|
| Molecular Formula | C30H22ClF3N4O2S |
|---|
| Molecular Weight | 595.05 g/mol |
|---|
| Exact Mass | 594.11 |
|---|
| IUPAC Name | [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol |
|---|
| SMILES | COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1cc2ccccc2s1 |
|---|
| InChI | InChI=1S/C30H22ClF3N4O2S/c1-38-16-35-15-26(38)29(39,19-8-10-25(36-14-19)30(32,33)34)18-7-9-23-21(12-18)27(31)22(28(37-23)40-2)13-20-11-17-5-3-4-6-24(17)41-20/h3-12,14-16,39H,13H2,1-2H3 |
|---|
| InChIKey | HERRXBWYJBLMNI-UHFFFAOYSA-N |
|---|
| XLogP | 7.13 |
|---|
| TPSA | 73.06 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 595.05 |
| LogP ≤ 5 | 7.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol 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 [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 74220613) is [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1cc2ccccc2s1.
What is the InChIKey of [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is HERRXBWYJBLMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF3N4O2S/c1-38-16-35-15-26(38)29(39,19-8-10-25(36-14-19)30(32,33)34)18-7-9-23-21(12-18)27(31)22(28(37-23)40-2)13-20-11-17-5-3-4-6-24(17)41-20/h3-12,14-16,39H,13H2,1-2H3.
What are the key properties of [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 595.05 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-benzothiophen-2-ylmethyl)-4-chloro-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 74220613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).