About 3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one
3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 156905762) has the molecular formula C27H26N3O6PS
and a molecular weight of 551.56 g/mol. Its IUPAC name is 3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one.
Molecular Properties
| Compound Name | 3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one |
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| PubChem CID | 156905762 |
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| Molecular Formula | C27H26N3O6PS |
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| Molecular Weight | 551.56 g/mol |
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| Exact Mass | 551.13 |
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| IUPAC Name | 3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one |
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| SMILES | CCOP(=O)(OCC)C(Nc1ncc(-c2cc3ccccc3oc2=O)s1)c1cc2cc(C)ccc2[nH]c1=O |
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| InChI | InChI=1S/C27H26N3O6PS/c1-4-34-37(33,35-5-2)25(20-14-18-12-16(3)10-11-21(18)29-24(20)31)30-27-28-15-23(38-27)19-13-17-8-6-7-9-22(17)36-26(19)32/h6-15,25H,4-5H2,1-3H3,(H,28,30)(H,29,31) |
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| InChIKey | CVLSONYATLFYDX-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 123.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.56 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 156905762) is 3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one is CCOP(=O)(OCC)C(Nc1ncc(-c2cc3ccccc3oc2=O)s1)c1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is CVLSONYATLFYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N3O6PS/c1-4-34-37(33,35-5-2)25(20-14-18-12-16(3)10-11-21(18)29-24(20)31)30-27-28-15-23(38-27)19-13-17-8-6-7-9-22(17)36-26(19)32/h6-15,25H,4-5H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of 3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 551.56 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethoxyphosphoryl-[[5-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 156905762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).