About N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 135704599) has the molecular formula C22H17BrN4O3S
and a molecular weight of 497.37 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
Molecular Properties
| Compound Name | N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide |
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| PubChem CID | 135704599 |
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| Molecular Formula | C22H17BrN4O3S |
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| Molecular Weight | 497.37 g/mol |
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| Exact Mass | 496.02 |
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| IUPAC Name | N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide |
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| SMILES | Cc1ccc(-c2csc3ncn(CC(=O)N/N=C\c4cc(Br)ccc4O)c(=O)c23)cc1 |
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| InChI | InChI=1S/C22H17BrN4O3S/c1-13-2-4-14(5-3-13)17-11-31-21-20(17)22(30)27(12-24-21)10-19(29)26-25-9-15-8-16(23)6-7-18(15)28/h2-9,11-12,28H,10H2,1H3,(H,26,29)/b25-9- |
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| InChIKey | MHASETMWXCBDTL-MWYAZZEHSA-N |
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| XLogP | 4.05 |
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| TPSA | 96.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 497.37 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 135704599) is N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1ccc(-c2csc3ncn(CC(=O)N/N=C\c4cc(Br)ccc4O)c(=O)c23)cc1.
What is the InChIKey of N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is MHASETMWXCBDTL-MWYAZZEHSA-N. The full InChI is InChI=1S/C22H17BrN4O3S/c1-13-2-4-14(5-3-13)17-11-31-21-20(17)22(30)27(12-24-21)10-19(29)26-25-9-15-8-16(23)6-7-18(15)28/h2-9,11-12,28H,10H2,1H3,(H,26,29)/b25-9-.
What are the key properties of N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 497.37 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 135704599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).