About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 67314904) has the molecular formula C28H32ClN3O2S
and a molecular weight of 510.10 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride.
Molecular Properties
| Compound Name | N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride |
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| PubChem CID | 67314904 |
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| Molecular Formula | C28H32ClN3O2S |
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| Molecular Weight | 510.10 g/mol |
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| Exact Mass | 509.19 |
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| IUPAC Name | N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride |
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| SMILES | Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(NC(=O)C4CCCC4)c3)c2s1 |
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| InChI | InChI=1S/C28H31N3O2S.ClH/c32-27(19-5-1-2-6-19)29-22-9-3-7-20(15-22)23-10-4-8-21-16-25(34-26(21)23)28(33)30-24-17-31-13-11-18(24)12-14-31;/h3-4,7-10,15-16,18-19,24H,1-2,5-6,11-14,17H2,(H,29,32)(H,30,33);1H/t24-;/m0./s1 |
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| InChIKey | BOBSKHDTCNZPRE-JIDHJSLPSA-N |
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| XLogP | 5.94 |
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| TPSA | 61.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.10 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride (CID 67314904) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride is Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(NC(=O)C4CCCC4)c3)c2s1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is BOBSKHDTCNZPRE-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H31N3O2S.ClH/c32-27(19-5-1-2-6-19)29-22-9-3-7-20(15-22)23-10-4-8-21-16-25(34-26(21)23)28(33)30-24-17-31-13-11-18(24)12-14-31;/h3-4,7-10,15-16,18-19,24H,1-2,5-6,11-14,17H2,(H,29,32)(H,30,33);1H/t24-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 510.10 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 67314904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).