About (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 10816124) has the molecular formula C26H26Cl2N2O4S
and a molecular weight of 533.48 g/mol. Its IUPAC name is (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one |
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| PubChem CID | 10816124 |
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| Molecular Formula | C26H26Cl2N2O4S |
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| Molecular Weight | 533.48 g/mol |
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| Exact Mass | 532.10 |
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| IUPAC Name | (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one |
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| SMILES | O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(/C=C/C(=O)N2CCOCC2)c1)N1CCOCC1 |
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| InChI | InChI=1S/C26H26Cl2N2O4S/c27-21-4-6-24(22(28)18-21)35-23-5-1-19(2-7-25(31)29-9-13-33-14-10-29)17-20(23)3-8-26(32)30-11-15-34-16-12-30/h1-8,17-18H,9-16H2/b7-2+,8-3+ |
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| InChIKey | DBWBQUPSYRGPEI-ZESFLVPWSA-N |
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| XLogP | 4.89 |
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| TPSA | 59.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.48 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 10816124) is (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(/C=C/C(=O)N2CCOCC2)c1)N1CCOCC1.
What is the InChIKey of (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is DBWBQUPSYRGPEI-ZESFLVPWSA-N. The full InChI is InChI=1S/C26H26Cl2N2O4S/c27-21-4-6-24(22(28)18-21)35-23-5-1-19(2-7-25(31)29-9-13-33-14-10-29)17-20(23)3-8-26(32)30-11-15-34-16-12-30/h1-8,17-18H,9-16H2/b7-2+,8-3+.
What are the key properties of (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 533.48 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 10816124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).