About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6866193) has the molecular formula C29H26N6O2S
and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
Molecular Properties
| Compound Name | N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide |
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| PubChem CID | 6866193 |
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| Molecular Formula | C29H26N6O2S |
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| Molecular Weight | 522.63 g/mol |
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| Exact Mass | 522.18 |
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| IUPAC Name | N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide |
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| SMILES | Cc1ccc(-n2c(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)nc3ccccc3c2=O)cc1 |
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| InChI | InChI=1S/C29H26N6O2S/c1-19-13-15-22(16-14-19)34-28(37)24-11-7-8-12-26(24)31-29(34)38-18-27(36)32-30-17-25-20(2)33-35(21(25)3)23-9-5-4-6-10-23/h4-17H,18H2,1-3H3,(H,32,36)/b30-17+ |
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| InChIKey | OTSGMDXAYRJERX-OCSSWDANSA-N |
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| XLogP | 4.74 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.63 |
| LogP ≤ 5 | 4.74 |
| 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)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6866193) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is OTSGMDXAYRJERX-OCSSWDANSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-19-13-15-22(16-14-19)34-28(37)24-11-7-8-12-26(24)31-29(34)38-18-27(36)32-30-17-25-20(2)33-35(21(25)3)23-9-5-4-6-10-23/h4-17H,18H2,1-3H3,(H,32,36)/b30-17+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 522.63 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6866193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).