About 5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 143584265) has the molecular formula C23H23F2N3O2S
and a molecular weight of 443.52 g/mol. Its IUPAC name is 5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one.
Molecular Properties
| Compound Name | 5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one |
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| PubChem CID | 143584265 |
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| Molecular Formula | C23H23F2N3O2S |
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| Molecular Weight | 443.52 g/mol |
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| Exact Mass | 443.15 |
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| IUPAC Name | 5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one |
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| SMILES | CCN(SC)c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(CCF)C2 |
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| InChI | InChI=1S/C23H23F2N3O2S/c1-3-28(31-2)21-17-11-15(10-14-4-6-16(25)7-5-14)12-26-20(17)22(29)19-18(21)13-27(9-8-24)23(19)30/h4-7,11-12,29H,3,8-10,13H2,1-2H3 |
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| InChIKey | PEOCIANKQYMACR-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 56.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 443.52 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one (CID 143584265) is 5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one is CCN(SC)c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(CCF)C2.
What is the InChIKey of 5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is PEOCIANKQYMACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2S/c1-3-28(31-2)21-17-11-15(10-14-4-6-16(25)7-5-14)12-26-20(17)22(29)19-18(21)13-27(9-8-24)23(19)30/h4-7,11-12,29H,3,8-10,13H2,1-2H3.
What are the key properties of 5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 443.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 143584265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).