About 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide (PubChem CID 22589562) has the molecular formula C26H29N5O4S
and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide.
Molecular Properties
| Compound Name | 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide |
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| PubChem CID | 22589562 |
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| Molecular Formula | C26H29N5O4S |
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| Molecular Weight | 507.62 g/mol |
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| Exact Mass | 507.19 |
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| IUPAC Name | 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide |
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| SMILES | COCCNC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCCc3ccccc3)C(=O)N12 |
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| InChI | InChI=1S/C26H29N5O4S/c1-35-16-15-28-23(33)17-36-26-30-20-10-6-5-9-19(20)24-29-21(25(34)31(24)26)11-12-22(32)27-14-13-18-7-3-2-4-8-18/h2-10,21H,11-17H2,1H3,(H,27,32)(H,28,33) |
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| InChIKey | GTSNOQKBQYLRIF-UHFFFAOYSA-N |
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| XLogP | 2.28 |
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| TPSA | 112.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.62 |
| LogP ≤ 5 | 2.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide (CID 22589562) is 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide is COCCNC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCCc3ccccc3)C(=O)N12.
What is the InChIKey of 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is GTSNOQKBQYLRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-35-16-15-28-23(33)17-36-26-30-20-10-6-5-9-19(20)24-29-21(25(34)31(24)26)11-12-22(32)27-14-13-18-7-3-2-4-8-18/h2-10,21H,11-17H2,1H3,(H,27,32)(H,28,33).
What are the key properties of 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide?
3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 507.62 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 22589562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).