About [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
[2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308420) has the molecular formula C31H35N3O5S
and a molecular weight of 561.70 g/mol. Its IUPAC name is [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
Molecular Properties
| Compound Name | [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| PubChem CID | 58308420 |
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| Molecular Formula | C31H35N3O5S |
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| Molecular Weight | 561.70 g/mol |
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| Exact Mass | 561.23 |
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| IUPAC Name | [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| SMILES | CCOc1c(C(=O)c2cnn(CC)c2OCc2ccc3ccccc3c2)ccc(OC)c1N=S1(=O)CCCCC1 |
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| InChI | InChI=1S/C31H35N3O5S/c1-4-34-31(39-21-22-13-14-23-11-7-8-12-24(23)19-22)26(20-32-34)29(35)25-15-16-27(37-3)28(30(25)38-5-2)33-40(36)17-9-6-10-18-40/h7-8,11-16,19-20H,4-6,9-10,17-18,21H2,1-3H3 |
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| InChIKey | NUUKGYHKEVNHON-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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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 | 10 |
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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 | 561.70 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308420) is [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is CCOc1c(C(=O)c2cnn(CC)c2OCc2ccc3ccccc3c2)ccc(OC)c1N=S1(=O)CCCCC1.
What is the InChIKey of [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is NUUKGYHKEVNHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-4-34-31(39-21-22-13-14-23-11-7-8-12-24(23)19-22)26(20-32-34)29(35)25-15-16-27(37-3)28(30(25)38-5-2)33-40(36)17-9-6-10-18-40/h7-8,11-16,19-20H,4-6,9-10,17-18,21H2,1-3H3.
What are the key properties of [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 561.70 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).