About [2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
[2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308295) has the molecular formula C28H28ClN3O4S
and a molecular weight of 538.07 g/mol. Its IUPAC name is [2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
Molecular Properties
| Compound Name | [2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| PubChem CID | 58308295 |
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| Molecular Formula | C28H28ClN3O4S |
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| Molecular Weight | 538.07 g/mol |
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| Exact Mass | 537.15 |
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| IUPAC Name | [2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)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=S1(=O)CCCC1C |
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| InChI | InChI=1S/C28H28ClN3O4S/c1-18-7-6-14-37(18,34)31-26-24(35-3)13-12-22(25(26)29)27(33)23-16-30-32(2)28(23)36-17-19-10-11-20-8-4-5-9-21(20)15-19/h4-5,8-13,15-16,18H,6-7,14,17H2,1-3H3 |
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| InChIKey | IRHRHERKVSNKEF-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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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 | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.07 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308295) is [2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is COc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S1(=O)CCCC1C.
What is the InChIKey of [2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is IRHRHERKVSNKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4S/c1-18-7-6-14-37(18,34)31-26-24(35-3)13-12-22(25(26)29)27(33)23-16-30-32(2)28(23)36-17-19-10-11-20-8-4-5-9-21(20)15-19/h4-5,8-13,15-16,18H,6-7,14,17H2,1-3H3.
What are the key properties of [2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2-chloro-4-methoxy-3-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 538.07 g/mol, XLogP of 6.33, 7 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-[(2-methyl-1-oxothiolan-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).