About 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 129234972) has the molecular formula C47H29N3O2S
and a molecular weight of 699.84 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.
Molecular Properties
| Compound Name | 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine |
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| PubChem CID | 129234972 |
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| Molecular Formula | C47H29N3O2S |
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| Molecular Weight | 699.84 g/mol |
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| Exact Mass | 699.20 |
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| IUPAC Name | 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine |
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| SMILES | Cc1ccc(-c2nc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc3c2oc2ccccc23)cc1-c1ccccc1Oc1ccccc1 |
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| InChI | InChI=1S/C47H29N3O2S/c1-28-23-24-29(25-35(28)32-16-6-10-20-40(32)51-30-13-3-2-4-14-30)44-46-45(34-18-7-11-21-41(34)52-46)49-47(48-44)50-38-19-9-5-15-31(38)36-26-37-33-17-8-12-22-42(33)53-43(37)27-39(36)50/h2-27H,1H3 |
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| InChIKey | UTFTZMMEGFGEMJ-UHFFFAOYSA-N |
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| XLogP | 13.28 |
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| TPSA | 53.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 699.84 |
| LogP ≤ 5 | 13.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 129234972) is 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is Cc1ccc(-c2nc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc3c2oc2ccccc23)cc1-c1ccccc1Oc1ccccc1.
What is the InChIKey of 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is UTFTZMMEGFGEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O2S/c1-28-23-24-29(25-35(28)32-16-6-10-20-40(32)51-30-13-3-2-4-14-30)44-46-45(34-18-7-11-21-41(34)52-46)49-47(48-44)50-38-19-9-5-15-31(38)36-26-37-33-17-8-12-22-42(33)53-43(37)27-39(36)50/h2-27H,1H3.
What are the key properties of 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 699.84 g/mol, XLogP of 13.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 129234972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).