About 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66588937) has the molecular formula C24H28N6O5S2
and a molecular weight of 544.66 g/mol. Its IUPAC name is 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
Molecular Properties
| Compound Name | 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane |
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| PubChem CID | 66588937 |
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| Molecular Formula | C24H28N6O5S2 |
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| Molecular Weight | 544.66 g/mol |
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| Exact Mass | 544.16 |
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| IUPAC Name | 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane |
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| SMILES | CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc([N+](=O)[O-])cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1 |
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| InChI | InChI=1S/C24H28N6O5S2/c1-37(33,34)29-10-8-27(9-11-29)15-20-12-21-22(36-20)24(28-13-18-6-7-19(14-28)35-18)26-23(25-21)16-2-4-17(5-3-16)30(31)32/h2-5,12,18-19H,6-11,13-15H2,1H3 |
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| InChIKey | VSXPNILQHQGGDK-UHFFFAOYSA-N |
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| XLogP | 2.71 |
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| TPSA | 122.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.66 |
| LogP ≤ 5 | 2.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 66588937) is 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc([N+](=O)[O-])cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1.
What is the InChIKey of 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is VSXPNILQHQGGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5S2/c1-37(33,34)29-10-8-27(9-11-29)15-20-12-21-22(36-20)24(28-13-18-6-7-19(14-28)35-18)26-23(25-21)16-2-4-17(5-3-16)30(31)32/h2-5,12,18-19H,6-11,13-15H2,1H3.
What are the key properties of 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 544.66 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66588937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).