About 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine
8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine (PubChem CID 89229082) has the molecular formula C25H23ClN4OS2
and a molecular weight of 495.07 g/mol. Its IUPAC name is 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine.
Molecular Properties
| Compound Name | 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine |
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| PubChem CID | 89229082 |
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| Molecular Formula | C25H23ClN4OS2 |
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| Molecular Weight | 495.07 g/mol |
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| Exact Mass | 494.10 |
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| IUPAC Name | 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine |
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| SMILES | C=CN(/C=C\C)c1cc(C)nc2c(OCc3c(Cl)cncc3Sc3nc(C)cs3)cccc12 |
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| InChI | InChI=1S/C25H23ClN4OS2/c1-5-10-30(6-2)21-11-16(3)28-24-18(21)8-7-9-22(24)31-14-19-20(26)12-27-13-23(19)33-25-29-17(4)15-32-25/h5-13,15H,2,14H2,1,3-4H3/b10-5- |
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| InChIKey | YUOZQROQURYRKB-YHYXMXQVSA-N |
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| XLogP | 7.57 |
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| TPSA | 51.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.07 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine?
The IUPAC name of 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine (CID 89229082) is 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine.
What is the SMILES notation for 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine?
The canonical SMILES for 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine is C=CN(/C=C\C)c1cc(C)nc2c(OCc3c(Cl)cncc3Sc3nc(C)cs3)cccc12.
What is the InChIKey of 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine?
The InChIKey is YUOZQROQURYRKB-YHYXMXQVSA-N. The full InChI is InChI=1S/C25H23ClN4OS2/c1-5-10-30(6-2)21-11-16(3)28-24-18(21)8-7-9-22(24)31-14-19-20(26)12-27-13-23(19)33-25-29-17(4)15-32-25/h5-13,15H,2,14H2,1,3-4H3/b10-5-.
What are the key properties of 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine?
8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine has a molecular weight of 495.07 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine is sourced from PubChem (CID 89229082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).