About [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate (PubChem CID 67697383) has the molecular formula C27H28BrN5O4S
and a molecular weight of 598.52 g/mol. Its IUPAC name is [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate.
Molecular Properties
| Compound Name | [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate |
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| PubChem CID | 67697383 |
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| Molecular Formula | C27H28BrN5O4S |
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| Molecular Weight | 598.52 g/mol |
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| Exact Mass | 597.10 |
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| IUPAC Name | [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate |
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| SMILES | CCCC(=O)N(Cc1ccc2sc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1)CC1(OC(=O)O)CCCC1 |
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| InChI | InChI=1S/C27H28BrN5O4S/c1-2-7-22(34)33(16-27(37-26(35)36)12-5-6-13-27)15-17-10-11-21-20(14-17)23(28)24(38-21)18-8-3-4-9-19(18)25-29-31-32-30-25/h3-4,8-11,14H,2,5-7,12-13,15-16H2,1H3,(H,35,36)(H,29,30,31,32) |
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| InChIKey | TYQAWLGSZZEXMP-UHFFFAOYSA-N |
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| XLogP | 6.65 |
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| TPSA | 121.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.52 |
| LogP ≤ 5 | 6.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate?
The IUPAC name of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate (CID 67697383) is [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate.
What is the SMILES notation for [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate?
The canonical SMILES for [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate is CCCC(=O)N(Cc1ccc2sc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1)CC1(OC(=O)O)CCCC1.
What is the InChIKey of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate?
The InChIKey is TYQAWLGSZZEXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O4S/c1-2-7-22(34)33(16-27(37-26(35)36)12-5-6-13-27)15-17-10-11-21-20(14-17)23(28)24(38-21)18-8-3-4-9-19(18)25-29-31-32-30-25/h3-4,8-11,14H,2,5-7,12-13,15-16H2,1H3,(H,35,36)(H,29,30,31,32).
What are the key properties of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate?
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate has a molecular weight of 598.52 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate is sourced from PubChem (CID 67697383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).