About 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 74221512) has the molecular formula C25H26FNO4S
and a molecular weight of 455.55 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
Molecular Properties
| Compound Name | 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid |
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| PubChem CID | 74221512 |
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| Molecular Formula | C25H26FNO4S |
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| Molecular Weight | 455.55 g/mol |
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| Exact Mass | 455.16 |
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| IUPAC Name | 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid |
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| SMILES | Cc1sc(-c2ccnc(F)c2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O |
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| InChI | InChI=1S/C25H26FNO4S/c1-14-20(22(24(28)29)31-25(2,3)4)21(23(32-14)17-9-10-27-19(26)13-17)16-7-8-18-15(12-16)6-5-11-30-18/h7-10,12-13,22H,5-6,11H2,1-4H3,(H,28,29) |
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| InChIKey | ZIBJEGNCYSCPDX-UHFFFAOYSA-N |
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| XLogP | 6.19 |
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| TPSA | 68.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 455.55 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 74221512) is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(-c2ccnc(F)c2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZIBJEGNCYSCPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-14-20(22(24(28)29)31-25(2,3)4)21(23(32-14)17-9-10-27-19(26)13-17)16-7-8-18-15(12-16)6-5-11-30-18/h7-10,12-13,22H,5-6,11H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 455.55 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2-fluoro-4-pyridinyl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 74221512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).