About [4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308342) has the molecular formula C30H33N3O5S
and a molecular weight of 547.68 g/mol. Its IUPAC name is [4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
Molecular Properties
| Compound Name | [4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| PubChem CID | 58308342 |
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| Molecular Formula | C30H33N3O5S |
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| Molecular Weight | 547.68 g/mol |
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| Exact Mass | 547.21 |
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| IUPAC Name | [4-ethoxy-2-methoxy-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(OC)c1N=S1(=O)CCCCC1 |
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| InChI | InChI=1S/C30H33N3O5S/c1-4-37-26-15-14-24(29(36-3)27(26)32-39(35)16-8-5-9-17-39)28(34)25-19-31-33(2)30(25)38-20-21-12-13-22-10-6-7-11-23(22)18-21/h6-7,10-15,18-19H,4-5,8-9,16-17,20H2,1-3H3 |
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| InChIKey | XGGXFHSKYOWPFW-UHFFFAOYSA-N |
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| XLogP | 6.07 |
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| TPSA | 92.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 547.68 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308342) is [4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [4-ethoxy-2-methoxy-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(OC)c1N=S1(=O)CCCCC1.
What is the InChIKey of [4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is XGGXFHSKYOWPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-4-37-26-15-14-24(29(36-3)27(26)32-39(35)16-8-5-9-17-39)28(34)25-19-31-33(2)30(25)38-20-21-12-13-22-10-6-7-11-23(22)18-21/h6-7,10-15,18-19H,4-5,8-9,16-17,20H2,1-3H3.
What are the key properties of [4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 547.68 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).