About N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 58172948) has the molecular formula C26H22F2N2O4S2
and a molecular weight of 528.60 g/mol. Its IUPAC name is N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide |
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| PubChem CID | 58172948 |
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| Molecular Formula | C26H22F2N2O4S2 |
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| Molecular Weight | 528.60 g/mol |
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| Exact Mass | 528.10 |
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| IUPAC Name | N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide |
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| SMILES | Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)N=S(C)(C)=O)sc34)cc2F)c1 |
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| InChI | InChI=1S/C26H22F2N2O4S2/c1-15-4-7-20(27)17(10-15)12-18(31)11-16-5-6-19(13-21(16)28)34-23-8-9-29-22-14-24(35-25(22)23)26(32)30-36(2,3)33/h4-10,13-14H,11-12H2,1-3H3 |
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| InChIKey | NUNMKHHJXONTSK-UHFFFAOYSA-N |
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| XLogP | 5.90 |
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| TPSA | 85.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.60 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (CID 58172948) is N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc4cc(C(=O)N=S(C)(C)=O)sc34)cc2F)c1.
What is the InChIKey of N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is NUNMKHHJXONTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O4S2/c1-15-4-7-20(27)17(10-15)12-18(31)11-16-5-6-19(13-21(16)28)34-23-8-9-29-22-14-24(35-25(22)23)26(32)30-36(2,3)33/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethyl(oxo)-λ6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 58172948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).