About 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea
1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea (PubChem CID 67015027) has the molecular formula C30H27F3N4O2S
and a molecular weight of 564.63 g/mol. Its IUPAC name is 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea.
Molecular Properties
| Compound Name | 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea |
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| PubChem CID | 67015027 |
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| Molecular Formula | C30H27F3N4O2S |
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| Molecular Weight | 564.63 g/mol |
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| Exact Mass | 564.18 |
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| IUPAC Name | 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea |
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| SMILES | Cc1csc(NC(=O)Nc2ccc(C(=O)/C=C/c3cc(N4CCCCC4)c4cc(C(F)(F)F)ccc4n3)cc2)c1 |
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| InChI | InChI=1S/C30H27F3N4O2S/c1-19-15-28(40-18-19)36-29(39)35-22-8-5-20(6-9-22)27(38)12-10-23-17-26(37-13-3-2-4-14-37)24-16-21(30(31,32)33)7-11-25(24)34-23/h5-12,15-18H,2-4,13-14H2,1H3,(H2,35,36,39)/b12-10+ |
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| InChIKey | LQKSDUSMDKSACE-ZRDIBKRKSA-N |
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| XLogP | 8.15 |
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| TPSA | 74.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.63 |
| LogP ≤ 5 | 8.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea?
The IUPAC name of 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea (CID 67015027) is 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea.
What is the SMILES notation for 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea?
The canonical SMILES for 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea is Cc1csc(NC(=O)Nc2ccc(C(=O)/C=C/c3cc(N4CCCCC4)c4cc(C(F)(F)F)ccc4n3)cc2)c1.
What is the InChIKey of 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea?
The InChIKey is LQKSDUSMDKSACE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H27F3N4O2S/c1-19-15-28(40-18-19)36-29(39)35-22-8-5-20(6-9-22)27(38)12-10-23-17-26(37-13-3-2-4-14-37)24-16-21(30(31,32)33)7-11-25(24)34-23/h5-12,15-18H,2-4,13-14H2,1H3,(H2,35,36,39)/b12-10+.
What are the key properties of 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea?
1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea has a molecular weight of 564.63 g/mol, XLogP of 8.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea is sourced from PubChem (CID 67015027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).