About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 3419559) has the molecular formula C26H27N3O6S
and a molecular weight of 509.58 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate.
Molecular Properties
| Compound Name | [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate |
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| PubChem CID | 3419559 |
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| Molecular Formula | C26H27N3O6S |
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| Molecular Weight | 509.58 g/mol |
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| Exact Mass | 509.16 |
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| IUPAC Name | [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate |
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| SMILES | COc1ccccc1CNC(=O)COC(=O)c1cccnc1SCC(=O)NCc1ccccc1OC |
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| InChI | InChI=1S/C26H27N3O6S/c1-33-21-11-5-3-8-18(21)14-28-23(30)16-35-26(32)20-10-7-13-27-25(20)36-17-24(31)29-15-19-9-4-6-12-22(19)34-2/h3-13H,14-17H2,1-2H3,(H,28,30)(H,29,31) |
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| InChIKey | FVPQHDUJMGOBLU-UHFFFAOYSA-N |
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| XLogP | 2.98 |
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| TPSA | 115.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 509.58 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 3419559) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate is COc1ccccc1CNC(=O)COC(=O)c1cccnc1SCC(=O)NCc1ccccc1OC.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is FVPQHDUJMGOBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-33-21-11-5-3-8-18(21)14-28-23(30)16-35-26(32)20-10-7-13-27-25(20)36-17-24(31)29-15-19-9-4-6-12-22(19)34-2/h3-13H,14-17H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 509.58 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3419559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).