About 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide
2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide (PubChem CID 5044270) has the molecular formula C27H30N4O2S2
and a molecular weight of 506.70 g/mol. Its IUPAC name is 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide.
Molecular Properties
| Compound Name | 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide |
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| PubChem CID | 5044270 |
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| Molecular Formula | C27H30N4O2S2 |
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| Molecular Weight | 506.70 g/mol |
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| Exact Mass | 506.18 |
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| IUPAC Name | 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide |
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| SMILES | C=CCN(C(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCN(CC)CC)c1ccccc1 |
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| InChI | InChI=1S/C27H30N4O2S2/c1-4-16-30(20-12-8-7-9-13-20)23(32)19-34-27-28-24-21-14-10-11-15-22(21)35-25(24)26(33)31(27)18-17-29(5-2)6-3/h4,7-15H,1,5-6,16-19H2,2-3H3 |
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| InChIKey | DMCSIGZFIGEEOE-UHFFFAOYSA-N |
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| XLogP | 5.26 |
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| TPSA | 58.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.70 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide (CID 5044270) is 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide is C=CCN(C(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCN(CC)CC)c1ccccc1.
What is the InChIKey of 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The InChIKey is DMCSIGZFIGEEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c1-4-16-30(20-12-8-7-9-13-20)23(32)19-34-27-28-24-21-14-10-11-15-22(21)35-25(24)26(33)31(27)18-17-29(5-2)6-3/h4,7-15H,1,5-6,16-19H2,2-3H3.
What are the key properties of 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide?
2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide has a molecular weight of 506.70 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-prop-2-enylacetamide is sourced from PubChem (CID 5044270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).