About 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide
2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide (PubChem CID 5161976) has the molecular formula C29H27N5O4S
and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide.
Molecular Properties
| Compound Name | 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide |
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| PubChem CID | 5161976 |
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| Molecular Formula | C29H27N5O4S |
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| Molecular Weight | 541.63 g/mol |
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| Exact Mass | 541.18 |
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| IUPAC Name | 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide |
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| SMILES | COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCCc4ccccc4)C(=O)N23)c1 |
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| InChI | InChI=1S/C29H27N5O4S/c1-38-21-11-7-10-20(16-21)31-26(36)18-39-29-33-23-13-6-5-12-22(23)27-32-24(28(37)34(27)29)17-25(35)30-15-14-19-8-3-2-4-9-19/h2-13,16,24H,14-15,17-18H2,1H3,(H,30,35)(H,31,36) |
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| InChIKey | CWXAXABECXGGAN-UHFFFAOYSA-N |
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| XLogP | 3.77 |
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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 | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.63 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide (CID 5161976) is 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide is COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCCc4ccccc4)C(=O)N23)c1.
What is the InChIKey of 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is CWXAXABECXGGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-38-21-11-7-10-20(16-21)31-26(36)18-39-29-33-23-13-6-5-12-22(23)27-32-24(28(37)34(27)29)17-25(35)30-15-14-19-8-3-2-4-9-19/h2-13,16,24H,14-15,17-18H2,1H3,(H,30,35)(H,31,36).
What are the key properties of 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide?
2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 541.63 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 5161976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).