About 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 4535089) has the molecular formula C29H27N5O5S
and a molecular weight of 557.63 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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]acetamide |
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| PubChem CID | 4535089 |
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| Molecular Formula | C29H27N5O5S |
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| Molecular Weight | 557.63 g/mol |
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| Exact Mass | 557.17 |
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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-methoxyphenyl)methyl]acetamide |
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| SMILES | COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4OC)C(=O)N23)c1 |
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| InChI | InChI=1S/C29H27N5O5S/c1-38-20-10-7-9-19(14-20)31-26(36)17-40-29-33-22-12-5-4-11-21(22)27-32-23(28(37)34(27)29)15-25(35)30-16-18-8-3-6-13-24(18)39-2/h3-14,23H,15-17H2,1-2H3,(H,30,35)(H,31,36) |
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| InChIKey | FJVDQUCKRMCEQE-UHFFFAOYSA-N |
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| XLogP | 3.74 |
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| TPSA | 121.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.63 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]acetamide (CID 4535089) is 2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]acetamide is COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4OC)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-methoxyphenyl)methyl]acetamide?
The InChIKey is FJVDQUCKRMCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5S/c1-38-20-10-7-9-19(14-20)31-26(36)17-40-29-33-22-12-5-4-11-21(22)27-32-23(28(37)34(27)29)15-25(35)30-16-18-8-3-6-13-24(18)39-2/h3-14,23H,15-17H2,1-2H3,(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-methoxyphenyl)methyl]acetamide?
2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 557.63 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 4535089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).