About 4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11226008) has the molecular formula C23H21ClF3N3O3S
and a molecular weight of 511.95 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
Molecular Properties
| Compound Name | 4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one |
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| PubChem CID | 11226008 |
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| Molecular Formula | C23H21ClF3N3O3S |
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| Molecular Weight | 511.95 g/mol |
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| Exact Mass | 511.09 |
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| IUPAC Name | 4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one |
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| SMILES | CN1CCN(C(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1 |
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| InChI | InChI=1S/C23H21ClF3N3O3S/c1-29-6-8-30(9-7-29)19(32)12-34-21-20(16-11-14(24)3-5-18(16)31)15-10-13(23(25,26)27)2-4-17(15)28-22(21)33/h2-5,10-11,31H,6-9,12H2,1H3,(H,28,33) |
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| InChIKey | DROAXDKMEJHTFB-UHFFFAOYSA-N |
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| XLogP | 4.44 |
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| TPSA | 76.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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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 | 511.95 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11226008) is 4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is CN1CCN(C(=O)CSc2c(-c3cc(Cl)ccc3O)c3cc(C(F)(F)F)ccc3[nH]c2=O)CC1.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is DROAXDKMEJHTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3S/c1-29-6-8-30(9-7-29)19(32)12-34-21-20(16-11-14(24)3-5-18(16)31)15-10-13(23(25,26)27)2-4-17(15)28-22(21)33/h2-5,10-11,31H,6-9,12H2,1H3,(H,28,33).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 511.95 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11226008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).