About [3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
[3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308255) has the molecular formula C31H28ClN3O4S
and a molecular weight of 574.10 g/mol. Its IUPAC name is [3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
Molecular Properties
| Compound Name | [3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| PubChem CID | 58308255 |
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| Molecular Formula | C31H28ClN3O4S |
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| Molecular Weight | 574.10 g/mol |
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| Exact Mass | 573.15 |
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| IUPAC Name | [3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[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)Cc1ccccc1 |
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| InChI | InChI=1S/C31H28ClN3O4S/c1-35-31(39-19-22-13-14-23-11-7-8-12-24(23)17-22)26(18-33-35)30(36)25-15-16-27(38-2)29(28(25)32)34-40(3,37)20-21-9-5-4-6-10-21/h4-18H,19-20H2,1-3H3 |
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| InChIKey | IXDZULAXYHMTLT-UHFFFAOYSA-N |
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| XLogP | 6.97 |
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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 | 9 |
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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 | 574.10 |
| LogP ≤ 5 | 6.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308255) is [3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is COc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S(C)(=O)Cc1ccccc1.
What is the InChIKey of [3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is IXDZULAXYHMTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O4S/c1-35-31(39-19-22-13-14-23-11-7-8-12-24(23)17-22)26(18-33-35)30(36)25-15-16-27(38-2)29(28(25)32)34-40(3,37)20-21-9-5-4-6-10-21/h4-18H,19-20H2,1-3H3.
What are the key properties of [3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 574.10 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).