About (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide (PubChem CID 118401072) has the molecular formula C27H32N4O4S2
and a molecular weight of 540.71 g/mol. Its IUPAC name is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide.
Molecular Properties
| Compound Name | (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide |
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| PubChem CID | 118401072 |
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| Molecular Formula | C27H32N4O4S2 |
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| Molecular Weight | 540.71 g/mol |
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| Exact Mass | 540.19 |
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| IUPAC Name | (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide |
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| SMILES | C/C(=C(/C#N)S(=O)NCC(O)CO)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1 |
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| InChI | InChI=1S/C27H32N4O4S2/c1-19(27(16-28)37(34)30-17-24(33)18-32)25-6-7-26(36-25)22-3-2-21-15-23(5-4-20(21)14-22)29-8-9-31-10-12-35-13-11-31/h2-7,14-15,24,29-30,32-33H,8-13,17-18H2,1H3/b27-19+ |
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| InChIKey | NOJZQWYHKYVYEI-ZXVVBBHZSA-N |
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| XLogP | 3.17 |
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| TPSA | 117.85 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.71 |
| LogP ≤ 5 | 3.17 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Analyze (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide?
The IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide (CID 118401072) is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide.
What is the SMILES notation for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide?
The canonical SMILES for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide is C/C(=C(/C#N)S(=O)NCC(O)CO)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1.
What is the InChIKey of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide?
The InChIKey is NOJZQWYHKYVYEI-ZXVVBBHZSA-N. The full InChI is InChI=1S/C27H32N4O4S2/c1-19(27(16-28)37(34)30-17-24(33)18-32)25-6-7-26(36-25)22-3-2-21-15-23(5-4-20(21)14-22)29-8-9-31-10-12-35-13-11-31/h2-7,14-15,24,29-30,32-33H,8-13,17-18H2,1H3/b27-19+.
What are the key properties of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide?
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide has a molecular weight of 540.71 g/mol, XLogP of 3.17, 11 rotatable bonds, 4 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-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfinamide is sourced from PubChem (CID 118401072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).