About 1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799388) has the molecular formula C20H15ClFN5O5S2
and a molecular weight of 523.96 g/mol. Its IUPAC name is 1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.
Molecular Properties
| Compound Name | 1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea |
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| PubChem CID | 20799388 |
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| Molecular Formula | C20H15ClFN5O5S2 |
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| Molecular Weight | 523.96 g/mol |
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| Exact Mass | 523.02 |
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| IUPAC Name | 1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea |
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| SMILES | CNc1cc2c(cc1Cl)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2 |
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| InChI | InChI=1S/C20H15ClFN5O5S2/c1-23-14-6-10-7-17(28)27(19(29)12(10)8-13(14)21)16-4-2-11(9-24-16)25-20(30)26-34(31,32)18-5-3-15(22)33-18/h2-6,8-9,23H,7H2,1H3,(H2,25,26,30) |
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| InChIKey | JNFIDSPVEFGUHU-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 137.57 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.96 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799388) is 1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is CNc1cc2c(cc1Cl)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.
What is the InChIKey of 1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The InChIKey is JNFIDSPVEFGUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O5S2/c1-23-14-6-10-7-17(28)27(19(29)12(10)8-13(14)21)16-4-2-11(9-24-16)25-20(30)26-34(31,32)18-5-3-15(22)33-18/h2-6,8-9,23H,7H2,1H3,(H2,25,26,30).
What are the key properties of 1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 523.96 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).