About ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole
ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole (PubChem CID 158065010) has the molecular formula C45H34N2O2S3
and a molecular weight of 730.98 g/mol. Its IUPAC name is ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole.
Molecular Properties
| Compound Name | ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole |
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| PubChem CID | 158065010 |
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| Molecular Formula | C45H34N2O2S3 |
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| Molecular Weight | 730.98 g/mol |
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| Exact Mass | 730.18 |
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| IUPAC Name | ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole |
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| SMILES | CC.O=[N+]([O-])c1ccccc1-c1ccc2sccc2c1.c1ccc2c(c1)Cc1cc3sccc3cc1-2.c1ccc2c(c1)[nH]c1c3ccsc3ccc21 |
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| InChI | InChI=1S/C15H10S.C14H9NO2S.C14H9NS.C2H6/c1-2-4-13-10(3-1)7-12-9-15-11(5-6-16-15)8-14(12)13;16-15(17)13-4-2-1-3-12(13)10-5-6-14-11(9-10)7-8-18-14;1-2-4-12-9(3-1)10-5-6-13-11(7-8-16-13)14(10)15-12;1-2/h1-6,8-9H,7H2;1-9H;1-8,15H;1-2H3 |
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| InChIKey | FLCRWRQTRJDKND-UHFFFAOYSA-N |
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| XLogP | 14.51 |
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| TPSA | 58.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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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 | 730.98 |
| LogP ≤ 5 | 14.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole?
The IUPAC name of ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole (CID 158065010) is ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole.
What is the SMILES notation for ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole?
The canonical SMILES for ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole is CC.O=[N+]([O-])c1ccccc1-c1ccc2sccc2c1.c1ccc2c(c1)Cc1cc3sccc3cc1-2.c1ccc2c(c1)[nH]c1c3ccsc3ccc21.
What is the InChIKey of ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole?
The InChIKey is FLCRWRQTRJDKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10S.C14H9NO2S.C14H9NS.C2H6/c1-2-4-13-10(3-1)7-12-9-15-11(5-6-16-15)8-14(12)13;16-15(17)13-4-2-1-3-12(13)10-5-6-14-11(9-10)7-8-18-14;1-2-4-12-9(3-1)10-5-6-13-11(7-8-16-13)14(10)15-12;1-2/h1-6,8-9H,7H2;1-9H;1-8,15H;1-2H3.
What are the key properties of ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole?
ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole has a molecular weight of 730.98 g/mol, XLogP of 14.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9H-indeno[1,2-f][1]benzothiole;5-(2-nitrophenyl)-1-benzothiophene;10H-thieno[3,2-a]carbazole is sourced from PubChem (CID 158065010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).