About propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate
propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate (PubChem CID 72963236) has the molecular formula C25H31NO4S2
and a molecular weight of 473.66 g/mol. Its IUPAC name is propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate.
Molecular Properties
| Compound Name | propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate |
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| PubChem CID | 72963236 |
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| Molecular Formula | C25H31NO4S2 |
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| Molecular Weight | 473.66 g/mol |
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| Exact Mass | 473.17 |
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| IUPAC Name | propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate |
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| SMILES | CC(C)OC(=O)c1ccc(CCCN2C(=O)SCCC2C=CC(O)Cc2ccccc2)s1 |
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| InChI | InChI=1S/C25H31NO4S2/c1-18(2)30-24(28)23-13-12-22(32-23)9-6-15-26-20(14-16-31-25(26)29)10-11-21(27)17-19-7-4-3-5-8-19/h3-5,7-8,10-13,18,20-21,27H,6,9,14-17H2,1-2H3 |
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| InChIKey | PRMSSCSZDFPHQL-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 66.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.66 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate (CID 72963236) is propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(CCCN2C(=O)SCCC2C=CC(O)Cc2ccccc2)s1.
What is the InChIKey of propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate?
The InChIKey is PRMSSCSZDFPHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S2/c1-18(2)30-24(28)23-13-12-22(32-23)9-6-15-26-20(14-16-31-25(26)29)10-11-21(27)17-19-7-4-3-5-8-19/h3-5,7-8,10-13,18,20-21,27H,6,9,14-17H2,1-2H3.
What are the key properties of propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate?
propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate has a molecular weight of 473.66 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 72963236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).