About N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6869440) has the molecular formula C25H21BrN4O4S
and a molecular weight of 553.44 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
Molecular Properties
| Compound Name | N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide |
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| PubChem CID | 6869440 |
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| Molecular Formula | C25H21BrN4O4S |
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| Molecular Weight | 553.44 g/mol |
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| Exact Mass | 552.05 |
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| IUPAC Name | N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide |
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| SMILES | COc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3OC)nc3ccccc3c2=O)cc1 |
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| InChI | InChI=1S/C25H21BrN4O4S/c1-33-19-10-8-18(9-11-19)30-24(32)20-5-3-4-6-21(20)28-25(30)35-15-23(31)29-27-14-16-13-17(26)7-12-22(16)34-2/h3-14H,15H2,1-2H3,(H,29,31)/b27-14+ |
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| InChIKey | XUYXAMUPRKWQJF-MZJWZYIUSA-N |
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| XLogP | 4.41 |
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| TPSA | 94.81 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.44 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'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-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6869440) is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3OC)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is XUYXAMUPRKWQJF-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H21BrN4O4S/c1-33-19-10-8-18(9-11-19)30-24(32)20-5-3-4-6-21(20)28-25(30)35-15-23(31)29-27-14-16-13-17(26)7-12-22(16)34-2/h3-14H,15H2,1-2H3,(H,29,31)/b27-14+.
What are the key properties of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 553.44 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6869440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).