About tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate (PubChem CID 162119795) has the molecular formula C42H39BrF2N2O4S
and a molecular weight of 785.75 g/mol. Its IUPAC name is tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate.
Molecular Properties
| Compound Name | tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate |
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| PubChem CID | 162119795 |
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| Molecular Formula | C42H39BrF2N2O4S |
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| Molecular Weight | 785.75 g/mol |
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| Exact Mass | 784.18 |
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| IUPAC Name | tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate |
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| SMILES | CC(C)(C)OC(=O)c1ccc(-c2cc3ccccc3s2)cc1Nc1ccc(F)cc1.CC(C)(C)OC(=O)c1ccc(Br)cc1Nc1ccc(F)cc1 |
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| InChI | InChI=1S/C25H22FNO2S.C17H17BrFNO2/c1-25(2,3)29-24(28)20-13-8-17(23-15-16-6-4-5-7-22(16)30-23)14-21(20)27-19-11-9-18(26)10-12-19;1-17(2,3)22-16(21)14-9-4-11(18)10-15(14)20-13-7-5-12(19)6-8-13/h4-15,27H,1-3H3;4-10,20H,1-3H3 |
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| InChIKey | ZHGHJWNQEJTRRJ-UHFFFAOYSA-N |
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| XLogP | 12.69 |
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| TPSA | 76.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 785.75 |
| LogP ≤ 5 | 12.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate?
The IUPAC name of tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate (CID 162119795) is tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate.
What is the SMILES notation for tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate?
The canonical SMILES for tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate is CC(C)(C)OC(=O)c1ccc(-c2cc3ccccc3s2)cc1Nc1ccc(F)cc1.CC(C)(C)OC(=O)c1ccc(Br)cc1Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate?
The InChIKey is ZHGHJWNQEJTRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO2S.C17H17BrFNO2/c1-25(2,3)29-24(28)20-13-8-17(23-15-16-6-4-5-7-22(16)30-23)14-21(20)27-19-11-9-18(26)10-12-19;1-17(2,3)22-16(21)14-9-4-11(18)10-15(14)20-13-7-5-12(19)6-8-13/h4-15,27H,1-3H3;4-10,20H,1-3H3.
What are the key properties of tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate?
tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate has a molecular weight of 785.75 g/mol, XLogP of 12.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate is sourced from PubChem (CID 162119795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).