About 2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol
2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol (PubChem CID 91489453) has the molecular formula C24H22N4O3S
and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol.
Molecular Properties
| Compound Name | 2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol |
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| PubChem CID | 91489453 |
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| Molecular Formula | C24H22N4O3S |
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| Molecular Weight | 446.53 g/mol |
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| Exact Mass | 446.14 |
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| IUPAC Name | 2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol |
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| SMILES | C=CCOc1ccccc1-c1sc2c(/N=N/Cc3ccc(OC)c(O)c3)ncnc2c1C |
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| InChI | InChI=1S/C24H22N4O3S/c1-4-11-31-19-8-6-5-7-17(19)22-15(2)21-23(32-22)24(26-14-25-21)28-27-13-16-9-10-20(30-3)18(29)12-16/h4-10,12,14,29H,1,11,13H2,2-3H3/b28-27+ |
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| InChIKey | PABJZMAGYPMZRN-BYYHNAKLSA-N |
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| XLogP | 6.23 |
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| TPSA | 89.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 446.53 |
| LogP ≤ 5 | 6.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol?
The IUPAC name of 2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol (CID 91489453) is 2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol.
What is the SMILES notation for 2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol?
The canonical SMILES for 2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol is C=CCOc1ccccc1-c1sc2c(/N=N/Cc3ccc(OC)c(O)c3)ncnc2c1C.
What is the InChIKey of 2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol?
The InChIKey is PABJZMAGYPMZRN-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-4-11-31-19-8-6-5-7-17(19)22-15(2)21-23(32-22)24(26-14-25-21)28-27-13-16-9-10-20(30-3)18(29)12-16/h4-10,12,14,29H,1,11,13H2,2-3H3/b28-27+.
What are the key properties of 2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol?
2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol has a molecular weight of 446.53 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[[7-methyl-6-(2-prop-2-enoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]phenol is sourced from PubChem (CID 91489453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).