About 3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid
3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid (PubChem CID 163262226) has the molecular formula C29H26F3NO2S
and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid.
Molecular Properties
| Compound Name | 3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid |
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| PubChem CID | 163262226 |
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| Molecular Formula | C29H26F3NO2S |
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| Molecular Weight | 509.59 g/mol |
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| Exact Mass | 509.16 |
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| IUPAC Name | 3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid |
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| SMILES | O=C(O)c1ccc2c(c1)SCC(c1ccc(F)cc1F)=C2c1ccc(CC2CN(CCCF)C2)cc1 |
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| InChI | InChI=1S/C29H26F3NO2S/c30-10-1-11-33-15-19(16-33)12-18-2-4-20(5-3-18)28-24-8-6-21(29(34)35)13-27(24)36-17-25(28)23-9-7-22(31)14-26(23)32/h2-9,13-14,19H,1,10-12,15-17H2,(H,34,35) |
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| InChIKey | UZJSKBMHTFVNSH-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 40.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.59 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid?
The IUPAC name of 3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid (CID 163262226) is 3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid is O=C(O)c1ccc2c(c1)SCC(c1ccc(F)cc1F)=C2c1ccc(CC2CN(CCCF)C2)cc1.
What is the InChIKey of 3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid?
The InChIKey is UZJSKBMHTFVNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO2S/c30-10-1-11-33-15-19(16-33)12-18-2-4-20(5-3-18)28-24-8-6-21(29(34)35)13-27(24)36-17-25(28)23-9-7-22(31)14-26(23)32/h2-9,13-14,19H,1,10-12,15-17H2,(H,34,35).
What are the key properties of 3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid?
3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid has a molecular weight of 509.59 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid is sourced from PubChem (CID 163262226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).