About 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene
1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene (PubChem CID 158362291) has the molecular formula C75H138N2O5S3
and a molecular weight of 1244.14 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene.
Molecular Properties
| Compound Name | 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene |
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| PubChem CID | 158362291 |
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| Molecular Formula | C75H138N2O5S3 |
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| Molecular Weight | 1244.14 g/mol |
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| Exact Mass | 1242.98 |
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| IUPAC Name | 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene |
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| SMILES | C.C.C.C.C.C.C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCOC(C)=O.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cscn1 |
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| InChI | InChI=1S/C8H6O.C8H6S.C5H5N.C4H8O2.2C4H4O.C4H4S.7C4H10.C3H3NS.7CH4/c2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-3-6-4(2)5;3*1-2-4-5-3-1;7*1-4(2)3;1-2-5-3-4-1;;;;;;;/h2*1-6H;1-5H;3H2,1-2H3;3*1-4H;7*4H,1-3H3;1-3H;7*1H4 |
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| InChIKey | GTPQIBOFULMROE-UHFFFAOYSA-N |
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| XLogP | 28.52 |
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| TPSA | 91.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 85 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1244.14 |
| LogP ≤ 5 | 28.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene?
The IUPAC name of 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene (CID 158362291) is 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene?
The canonical SMILES for 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene is C.C.C.C.C.C.C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCOC(C)=O.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cscn1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene?
The InChIKey is GTPQIBOFULMROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O.C8H6S.C5H5N.C4H8O2.2C4H4O.C4H4S.7C4H10.C3H3NS.7CH4/c2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-3-6-4(2)5;3*1-2-4-5-3-1;7*1-4(2)3;1-2-5-3-4-1;;;;;;;/h2*1-6H;1-5H;3H2,1-2H3;3*1-4H;7*4H,1-3H3;1-3H;7*1H4.
What are the key properties of 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene?
1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene has a molecular weight of 1244.14 g/mol, XLogP of 28.52, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;ethyl acetate;furan;methane;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene is sourced from PubChem (CID 158362291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).