About (2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate
(2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate (PubChem CID 154666236) has the molecular formula C22H27ClN2O4S2
and a molecular weight of 483.06 g/mol. Its IUPAC name is (2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate.
Molecular Properties
| Compound Name | (2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate |
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| PubChem CID | 154666236 |
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| Molecular Formula | C22H27ClN2O4S2 |
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| Molecular Weight | 483.06 g/mol |
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| Exact Mass | 482.11 |
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| IUPAC Name | (2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate |
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| SMILES | CC/C(=C\C(=N\C)OC1CCCC1O)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1 |
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| InChI | InChI=1S/C22H27ClN2O4S2/c1-4-14(11-22(24-2)29-20-7-5-6-19(20)26)15-10-21(30-13-15)17-9-8-16(12-18(17)23)25-31(3,27)28/h8-13,19-20,25-26H,4-7H2,1-3H3/b14-11+,24-22- |
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| InChIKey | WEOXBYFCUANHNP-QIIDDCBLSA-N |
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| XLogP | 5.19 |
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| TPSA | 87.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.06 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
The IUPAC name of (2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate (CID 154666236) is (2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate.
What is the SMILES notation for (2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
The canonical SMILES for (2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate is CC/C(=C\C(=N\C)OC1CCCC1O)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1.
What is the InChIKey of (2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
The InChIKey is WEOXBYFCUANHNP-QIIDDCBLSA-N. The full InChI is InChI=1S/C22H27ClN2O4S2/c1-4-14(11-22(24-2)29-20-7-5-6-19(20)26)15-10-21(30-13-15)17-9-8-16(12-18(17)23)25-31(3,27)28/h8-13,19-20,25-26H,4-7H2,1-3H3/b14-11+,24-22-.
What are the key properties of (2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
(2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate has a molecular weight of 483.06 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxycyclopentyl) (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate is sourced from PubChem (CID 154666236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).