About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile (PubChem CID 135474041) has the molecular formula C24H17N5OS2
and a molecular weight of 455.57 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile |
|---|
| PubChem CID | 135474041 |
|---|
| Molecular Formula | C24H17N5OS2 |
|---|
| Molecular Weight | 455.57 g/mol |
|---|
| Exact Mass | 455.09 |
|---|
| IUPAC Name | (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile |
|---|
| SMILES | Cc1nc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c2cc(-c3ccccc3)sc2n1 |
|---|
| InChI | InChI=1S/C24H17N5OS2/c1-14-26-23(16-11-21(32-24(16)27-14)15-7-3-2-4-8-15)31-13-20(30)17(12-25)22-28-18-9-5-6-10-19(18)29-22/h2-11,30H,13H2,1H3,(H,28,29)/b20-17- |
|---|
| InChIKey | LTMVWBYBZWVSRL-JZJYNLBNSA-N |
|---|
| XLogP | 6.13 |
|---|
| TPSA | 98.48 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 455.57 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
|---|
Analyze (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile 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 (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile (CID 135474041) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile is Cc1nc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c2cc(-c3ccccc3)sc2n1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile?
The InChIKey is LTMVWBYBZWVSRL-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H17N5OS2/c1-14-26-23(16-11-21(32-24(16)27-14)15-7-3-2-4-8-15)31-13-20(30)17(12-25)22-28-18-9-5-6-10-19(18)29-22/h2-11,30H,13H2,1H3,(H,28,29)/b20-17-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile has a molecular weight of 455.57 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile is sourced from PubChem (CID 135474041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).