About 4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118245431) has the molecular formula C38H22N4OS
and a molecular weight of 582.69 g/mol. Its IUPAC name is 4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.
Molecular Properties
| Compound Name | 4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine |
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| PubChem CID | 118245431 |
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| Molecular Formula | C38H22N4OS |
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| Molecular Weight | 582.69 g/mol |
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| Exact Mass | 582.15 |
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| IUPAC Name | 4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine |
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| SMILES | c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ncnc6c5sc5ccccc56)cc4)cc3)c3oc4ccccc4c3n2)cc1 |
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| InChI | InChI=1S/C38H22N4OS/c1-2-8-27(9-3-1)38-41-32(36-34(42-38)28-10-4-6-12-30(28)43-36)25-18-14-23(15-19-25)24-16-20-26(21-17-24)33-37-35(40-22-39-33)29-11-5-7-13-31(29)44-37/h1-22H |
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| InChIKey | XERAXPJCTOUORH-UHFFFAOYSA-N |
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| XLogP | 10.20 |
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| TPSA | 64.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.69 |
| LogP ≤ 5 | 10.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 118245431) is 4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ncnc6c5sc5ccccc56)cc4)cc3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is XERAXPJCTOUORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4OS/c1-2-8-27(9-3-1)38-41-32(36-34(42-38)28-10-4-6-12-30(28)43-36)25-18-14-23(15-19-25)24-16-20-26(21-17-24)33-37-35(40-22-39-33)29-11-5-7-13-31(29)44-37/h1-22H.
What are the key properties of 4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 582.69 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118245431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).