About N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 118130093) has the molecular formula C28H28FN3O5S
and a molecular weight of 537.61 g/mol. Its IUPAC name is N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide |
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| PubChem CID | 118130093 |
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| Molecular Formula | C28H28FN3O5S |
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| Molecular Weight | 537.61 g/mol |
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| Exact Mass | 537.17 |
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| IUPAC Name | N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide |
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| SMILES | Cc1ccc(F)c(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(=O)(CCCO)CCCO)c3)c2)c1 |
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| InChI | InChI=1S/C28H28FN3O5S/c1-20-7-10-26(29)25(15-20)28(36)31-24-6-2-5-21(17-24)8-9-22-16-23(19-30-18-22)27(35)32-38(37,13-3-11-33)14-4-12-34/h2,5-7,10,15-19,33-34H,3-4,11-14H2,1H3,(H,31,36) |
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| InChIKey | LSAKVQSTUGKIGE-UHFFFAOYSA-N |
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| XLogP | 3.55 |
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| TPSA | 128.95 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.61 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (CID 118130093) is N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is Cc1ccc(F)c(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(=O)(CCCO)CCCO)c3)c2)c1.
What is the InChIKey of N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is LSAKVQSTUGKIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5S/c1-20-7-10-26(29)25(15-20)28(36)31-24-6-2-5-21(17-24)8-9-22-16-23(19-30-18-22)27(35)32-38(37,13-3-11-33)14-4-12-34/h2,5-7,10,15-19,33-34H,3-4,11-14H2,1H3,(H,31,36).
What are the key properties of N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?
N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 537.61 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[(2-fluoro-5-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 118130093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).