About 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772699) has the molecular formula C24H14ClFN4O2S
and a molecular weight of 476.92 g/mol. Its IUPAC name is 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
Molecular Properties
| Compound Name | 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile |
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| PubChem CID | 170772699 |
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| Molecular Formula | C24H14ClFN4O2S |
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| Molecular Weight | 476.92 g/mol |
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| Exact Mass | 476.05 |
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| IUPAC Name | 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile |
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| SMILES | N#CCCn1c(=O)n(-c2cncc3ccccc23)c(=O)c2sc(-c3cc(F)ccc3Cl)cc21 |
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| InChI | InChI=1S/C24H14ClFN4O2S/c25-18-7-6-15(26)10-17(18)21-11-19-22(33-21)23(31)30(24(32)29(19)9-3-8-27)20-13-28-12-14-4-1-2-5-16(14)20/h1-2,4-7,10-13H,3,9H2 |
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| InChIKey | NUQCECGLPPZXRF-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 80.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.92 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772699) is 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is N#CCCn1c(=O)n(-c2cncc3ccccc23)c(=O)c2sc(-c3cc(F)ccc3Cl)cc21.
What is the InChIKey of 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is NUQCECGLPPZXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClFN4O2S/c25-18-7-6-15(26)10-17(18)21-11-19-22(33-21)23(31)30(24(32)29(19)9-3-8-27)20-13-28-12-14-4-1-2-5-16(14)20/h1-2,4-7,10-13H,3,9H2.
What are the key properties of 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 476.92 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).