About 2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510497) has the molecular formula C26H16ClFN4O2S
and a molecular weight of 502.96 g/mol. Its IUPAC name is 2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile |
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| PubChem CID | 176510497 |
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| Molecular Formula | C26H16ClFN4O2S |
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| Molecular Weight | 502.96 g/mol |
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| Exact Mass | 502.07 |
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| IUPAC Name | 2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile |
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| SMILES | Cc1cncc(-n2c(=O)c(-c3ccc(F)c(Cl)c3)c(-c3cc4ccccc4s3)n(CC#N)c2=O)c1 |
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| InChI | InChI=1S/C26H16ClFN4O2S/c1-15-10-18(14-30-13-15)32-25(33)23(17-6-7-20(28)19(27)11-17)24(31(9-8-29)26(32)34)22-12-16-4-2-3-5-21(16)35-22/h2-7,10-14H,9H2,1H3 |
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| InChIKey | YLNXTRPEFLEUSI-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.96 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510497) is 2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(-c3ccc(F)c(Cl)c3)c(-c3cc4ccccc4s3)n(CC#N)c2=O)c1.
What is the InChIKey of 2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is YLNXTRPEFLEUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClFN4O2S/c1-15-10-18(14-30-13-15)32-25(33)23(17-6-7-20(28)19(27)11-17)24(31(9-8-29)26(32)34)22-12-16-4-2-3-5-21(16)35-22/h2-7,10-14H,9H2,1H3.
What are the key properties of 2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 502.96 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzothiophen-2-yl)-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).