About prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate
prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate (PubChem CID 21279244) has the molecular formula C19H21BrClN3O5S
and a molecular weight of 518.82 g/mol. Its IUPAC name is prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate.
Molecular Properties
| Compound Name | prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate |
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| PubChem CID | 21279244 |
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| Molecular Formula | C19H21BrClN3O5S |
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| Molecular Weight | 518.82 g/mol |
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| Exact Mass | 517.01 |
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| IUPAC Name | prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate |
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| SMILES | C=CCOC(=O)N1CCCC(OC)C1CC(=O)Cn1cnc2c(Br)c(Cl)sc2c1=O |
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| InChI | InChI=1S/C19H21BrClN3O5S/c1-3-7-29-19(27)24-6-4-5-13(28-2)12(24)8-11(25)9-23-10-22-15-14(20)17(21)30-16(15)18(23)26/h3,10,12-13H,1,4-9H2,2H3 |
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| InChIKey | TXUIDXDBDYBPHV-UHFFFAOYSA-N |
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| XLogP | 3.64 |
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| TPSA | 90.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.82 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate (CID 21279244) is prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate is C=CCOC(=O)N1CCCC(OC)C1CC(=O)Cn1cnc2c(Br)c(Cl)sc2c1=O.
What is the InChIKey of prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate?
The InChIKey is TXUIDXDBDYBPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN3O5S/c1-3-7-29-19(27)24-6-4-5-13(28-2)12(24)8-11(25)9-23-10-22-15-14(20)17(21)30-16(15)18(23)26/h3,10,12-13H,1,4-9H2,2H3.
What are the key properties of prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate?
prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate has a molecular weight of 518.82 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[3-(7-bromo-6-chloro-4-oxothieno[3,2-d]pyrimidin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 21279244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).