About 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 6873297) has the molecular formula C28H23BrN6O2S
and a molecular weight of 587.50 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.
Molecular Properties
| Compound Name | 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide |
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| PubChem CID | 6873297 |
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| Molecular Formula | C28H23BrN6O2S |
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| Molecular Weight | 587.50 g/mol |
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| Exact Mass | 586.08 |
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| IUPAC Name | 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide |
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| SMILES | Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 |
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| InChI | InChI=1S/C28H23BrN6O2S/c1-18-24(19(2)35(33-18)22-8-4-3-5-9-22)16-30-32-26(36)17-38-28-31-25-11-7-6-10-23(25)27(37)34(28)21-14-12-20(29)13-15-21/h3-16H,17H2,1-2H3,(H,32,36)/b30-16+ |
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| InChIKey | UALNEMJMMJGVKT-OKCVXOCRSA-N |
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| XLogP | 5.19 |
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| TPSA | 94.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.50 |
| LogP ≤ 5 | 5.19 |
| 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 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (CID 6873297) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is UALNEMJMMJGVKT-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H23BrN6O2S/c1-18-24(19(2)35(33-18)22-8-4-3-5-9-22)16-30-32-26(36)17-38-28-31-25-11-7-6-10-23(25)27(37)34(28)21-14-12-20(29)13-15-21/h3-16H,17H2,1-2H3,(H,32,36)/b30-16+.
What are the key properties of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 587.50 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 6873297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).