About [2-bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
[2-bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308274) has the molecular formula C29H30BrN3O4S
and a molecular weight of 596.55 g/mol. Its IUPAC name is [2-bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
Molecular Properties
| Compound Name | [2-bromo-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 | 58308274 |
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| Molecular Formula | C29H30BrN3O4S |
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| Molecular Weight | 596.55 g/mol |
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| Exact Mass | 595.11 |
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| IUPAC Name | [2-bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| SMILES | CCn1ncc(C(=O)c2ccc(OC)c(N=S3(=O)CCCCC3)c2Br)c1OCc1ccc2ccccc2c1 |
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| InChI | InChI=1S/C29H30BrN3O4S/c1-3-33-29(37-19-20-11-12-21-9-5-6-10-22(21)17-20)24(18-31-33)28(34)23-13-14-25(36-2)27(26(23)30)32-38(35)15-7-4-8-16-38/h5-6,9-14,17-18H,3-4,7-8,15-16,19H2,1-2H3 |
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| InChIKey | USNRJGQPQIUMMK-UHFFFAOYSA-N |
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| XLogP | 6.92 |
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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 | 596.55 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308274) is [2-bromo-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-bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is CCn1ncc(C(=O)c2ccc(OC)c(N=S3(=O)CCCCC3)c2Br)c1OCc1ccc2ccccc2c1.
What is the InChIKey of [2-bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is USNRJGQPQIUMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O4S/c1-3-33-29(37-19-20-11-12-21-9-5-6-10-22(21)17-20)24(18-31-33)28(34)23-13-14-25(36-2)27(26(23)30)32-38(35)15-7-4-8-16-38/h5-6,9-14,17-18H,3-4,7-8,15-16,19H2,1-2H3.
What are the key properties of [2-bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2-bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 596.55 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).