About [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 24526754) has the molecular formula C21H23N3O5S2
and a molecular weight of 461.57 g/mol. Its IUPAC name is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate |
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| PubChem CID | 24526754 |
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| Molecular Formula | C21H23N3O5S2 |
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| Molecular Weight | 461.57 g/mol |
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| Exact Mass | 461.11 |
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| IUPAC Name | [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate |
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| SMILES | CN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1 |
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| InChI | InChI=1S/C21H23N3O5S2/c1-24(2)17-6-4-15(5-7-17)12-16(13-22)21(26)29-14-19(25)20-9-8-18(30-20)10-11-23-31(3,27)28/h4-9,12,23H,10-11,14H2,1-3H3/b16-12+ |
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| InChIKey | VZNCSSJYEGQSJB-FOWTUZBSSA-N |
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| XLogP | 2.24 |
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| TPSA | 116.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 461.57 |
| LogP ≤ 5 | 2.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 24526754) is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is CN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1.
What is the InChIKey of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is VZNCSSJYEGQSJB-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-24(2)17-6-4-15(5-7-17)12-16(13-22)21(26)29-14-19(25)20-9-8-18(30-20)10-11-23-31(3,27)28/h4-9,12,23H,10-11,14H2,1-3H3/b16-12+.
What are the key properties of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 461.57 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 24526754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).