About (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile
(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile (PubChem CID 118401139) has the molecular formula C28H36N4O2S
and a molecular weight of 492.69 g/mol. Its IUPAC name is (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile.
Molecular Properties
| Compound Name | (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile |
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| PubChem CID | 118401139 |
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| Molecular Formula | C28H36N4O2S |
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| Molecular Weight | 492.69 g/mol |
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| Exact Mass | 492.26 |
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| IUPAC Name | (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile |
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| SMILES | CCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)SNCC(O)CO)n3C)ccc2c1 |
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| InChI | InChI=1S/C28H36N4O2S/c1-5-13-32(14-6-2)24-10-9-21-15-23(8-7-22(21)16-24)27-12-11-26(31(27)4)20(3)28(17-29)35-30-18-25(34)19-33/h7-12,15-16,25,30,33-34H,5-6,13-14,18-19H2,1-4H3/b28-20+ |
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| InChIKey | BVGHCDIKOBAKSB-VFCFBJKWSA-N |
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| XLogP | 5.32 |
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| TPSA | 84.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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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 | 492.69 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile?
The IUPAC name of (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile (CID 118401139) is (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile.
What is the SMILES notation for (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile?
The canonical SMILES for (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile is CCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)SNCC(O)CO)n3C)ccc2c1.
What is the InChIKey of (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile?
The InChIKey is BVGHCDIKOBAKSB-VFCFBJKWSA-N. The full InChI is InChI=1S/C28H36N4O2S/c1-5-13-32(14-6-2)24-10-9-21-15-23(8-7-22(21)16-24)27-12-11-26(31(27)4)20(3)28(17-29)35-30-18-25(34)19-33/h7-12,15-16,25,30,33-34H,5-6,13-14,18-19H2,1-4H3/b28-20+.
What are the key properties of (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile?
(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile has a molecular weight of 492.69 g/mol, XLogP of 5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enenitrile is sourced from PubChem (CID 118401139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).