About [2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
[2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308292) has the molecular formula C29H30ClN3O4S
and a molecular weight of 552.10 g/mol. Its IUPAC name is [2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
Molecular Properties
| Compound Name | [2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| PubChem CID | 58308292 |
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| Molecular Formula | C29H30ClN3O4S |
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| Molecular Weight | 552.10 g/mol |
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| Exact Mass | 551.16 |
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| IUPAC Name | [2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| SMILES | CCOc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S1(=O)CCCCC1 |
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| InChI | InChI=1S/C29H30ClN3O4S/c1-3-36-25-14-13-23(26(30)27(25)32-38(35)15-7-4-8-16-38)28(34)24-18-31-33(2)29(24)37-19-20-11-12-21-9-5-6-10-22(21)17-20/h5-6,9-14,17-18H,3-4,7-8,15-16,19H2,1-2H3 |
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| InChIKey | ZHSJIRBOBMQCIP-UHFFFAOYSA-N |
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| XLogP | 6.72 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.10 |
| LogP ≤ 5 | 6.72 |
| 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-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308292) is [2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is CCOc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of [2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is ZHSJIRBOBMQCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O4S/c1-3-36-25-14-13-23(26(30)27(25)32-38(35)15-7-4-8-16-38)28(34)24-18-31-33(2)29(24)37-19-20-11-12-21-9-5-6-10-22(21)17-20/h5-6,9-14,17-18H,3-4,7-8,15-16,19H2,1-2H3.
What are the key properties of [2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 552.10 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-ethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).