About [2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
[2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308249) has the molecular formula C30H26ClN3O4S
and a molecular weight of 560.08 g/mol. Its IUPAC name is [2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
Molecular Properties
| Compound Name | [2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| PubChem CID | 58308249 |
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| Molecular Formula | C30H26ClN3O4S |
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| Molecular Weight | 560.08 g/mol |
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| Exact Mass | 559.13 |
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| IUPAC Name | [2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| SMILES | COc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S(C)(=O)c1ccccc1 |
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| InChI | InChI=1S/C30H26ClN3O4S/c1-34-30(38-19-20-13-14-21-9-7-8-10-22(21)17-20)25(18-32-34)29(35)24-15-16-26(37-2)28(27(24)31)33-39(3,36)23-11-5-4-6-12-23/h4-18H,19H2,1-3H3 |
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| InChIKey | DCHRCZWOFFQZSH-UHFFFAOYSA-N |
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| XLogP | 6.83 |
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| TPSA | 82.78 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.08 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308249) is [2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is COc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S(C)(=O)c1ccccc1.
What is the InChIKey of [2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is DCHRCZWOFFQZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O4S/c1-34-30(38-19-20-13-14-21-9-7-8-10-22(21)17-20)25(18-32-34)29(35)24-15-16-26(37-2)28(27(24)31)33-39(3,36)23-11-5-4-6-12-23/h4-18H,19H2,1-3H3.
What are the key properties of [2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 560.08 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-methoxy-3-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).