About (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide (PubChem CID 118400983) has the molecular formula C25H28N4O4S2
and a molecular weight of 512.66 g/mol. Its IUPAC name is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide.
Molecular Properties
| Compound Name | (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide |
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| PubChem CID | 118400983 |
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| Molecular Formula | C25H28N4O4S2 |
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| Molecular Weight | 512.66 g/mol |
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| Exact Mass | 512.16 |
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| IUPAC Name | (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide |
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| SMILES | CN1CCN(c2ccc3cc(-c4ccc(/C=C(\C#N)S(=O)(=O)NCC(O)CO)s4)ccc3c2)CC1 |
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| InChI | InChI=1S/C25H28N4O4S2/c1-28-8-10-29(11-9-28)21-5-4-18-12-20(3-2-19(18)13-21)25-7-6-23(34-25)14-24(15-26)35(32,33)27-16-22(31)17-30/h2-7,12-14,22,27,30-31H,8-11,16-17H2,1H3/b24-14+ |
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| InChIKey | QCXDIAWWECVODZ-ZVHZXABRSA-N |
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| XLogP | 2.46 |
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| TPSA | 116.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.66 |
| LogP ≤ 5 | 2.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide (CID 118400983) is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide is CN1CCN(c2ccc3cc(-c4ccc(/C=C(\C#N)S(=O)(=O)NCC(O)CO)s4)ccc3c2)CC1.
What is the InChIKey of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide?
The InChIKey is QCXDIAWWECVODZ-ZVHZXABRSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-28-8-10-29(11-9-28)21-5-4-18-12-20(3-2-19(18)13-21)25-7-6-23(34-25)14-24(15-26)35(32,33)27-16-22(31)17-30/h2-7,12-14,22,27,30-31H,8-11,16-17H2,1H3/b24-14+.
What are the key properties of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide?
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide has a molecular weight of 512.66 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide is sourced from PubChem (CID 118400983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).