About N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide
N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide (PubChem CID 135795868) has the molecular formula C24H30N4O3S
and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide.
Molecular Properties
| Compound Name | N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide |
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| PubChem CID | 135795868 |
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| Molecular Formula | C24H30N4O3S |
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| Molecular Weight | 454.60 g/mol |
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| Exact Mass | 454.20 |
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| IUPAC Name | N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide |
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| SMILES | CCCCCCCn1c(O)c(/C=C2\N=c3ccccc3=C2CCNC(C)=O)c(=O)[nH]c1=S |
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| InChI | InChI=1S/C24H30N4O3S/c1-3-4-5-6-9-14-28-23(31)19(22(30)27-24(28)32)15-21-18(12-13-25-16(2)29)17-10-7-8-11-20(17)26-21/h7-8,10-11,15,31H,3-6,9,12-14H2,1-2H3,(H,25,29)(H,27,30,32)/b21-15- |
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| InChIKey | NIPHJWFMCPIQEP-QNGOZBTKSA-N |
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| XLogP | 2.93 |
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| TPSA | 99.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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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 | 454.60 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide (CID 135795868) is N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide is CCCCCCCn1c(O)c(/C=C2\N=c3ccccc3=C2CCNC(C)=O)c(=O)[nH]c1=S.
What is the InChIKey of N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide?
The InChIKey is NIPHJWFMCPIQEP-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-3-4-5-6-9-14-28-23(31)19(22(30)27-24(28)32)15-21-18(12-13-25-16(2)29)17-10-7-8-11-20(17)26-21/h7-8,10-11,15,31H,3-6,9,12-14H2,1-2H3,(H,25,29)(H,27,30,32)/b21-15-.
What are the key properties of N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide?
N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide has a molecular weight of 454.60 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 135795868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).