About N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 58486623) has the molecular formula C30H24N2O3S
and a molecular weight of 492.60 g/mol. Its IUPAC name is N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide |
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| PubChem CID | 58486623 |
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| Molecular Formula | C30H24N2O3S |
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| Molecular Weight | 492.60 g/mol |
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| Exact Mass | 492.15 |
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| IUPAC Name | N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide |
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| SMILES | Cc1ccc(C(=O)Cc2ccc(C#Cc3cncc(C(=O)N=S(C)(=O)c4ccccc4)c3)cc2)cc1 |
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| InChI | InChI=1S/C30H24N2O3S/c1-22-8-16-26(17-9-22)29(33)19-24-13-10-23(11-14-24)12-15-25-18-27(21-31-20-25)30(34)32-36(2,35)28-6-4-3-5-7-28/h3-11,13-14,16-18,20-21H,19H2,1-2H3 |
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| InChIKey | ILVIAULLQFZQAY-UHFFFAOYSA-N |
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| XLogP | 5.51 |
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| TPSA | 76.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.60 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide (CID 58486623) is N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide is Cc1ccc(C(=O)Cc2ccc(C#Cc3cncc(C(=O)N=S(C)(=O)c4ccccc4)c3)cc2)cc1.
What is the InChIKey of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is ILVIAULLQFZQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O3S/c1-22-8-16-26(17-9-22)29(33)19-24-13-10-23(11-14-24)12-15-25-18-27(21-31-20-25)30(34)32-36(2,35)28-6-4-3-5-7-28/h3-11,13-14,16-18,20-21H,19H2,1-2H3.
What are the key properties of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide?
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 58486623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).